Metabolite Formic acid

Name

Formic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 46.0254
Monoisotopic: 46.005479308

Chemical Formula

CH₂O₂

InChI Key

BDAGIHXWWSANSR-UHFFFAOYSA-N

InChI

InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

IUPAC Name

formic acid

SMILES

OC=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0002-9000000000-5d27bb312e37a2c8994f
Mass Spectrum (Electron Ionization)	MS	splash10-004j-9000000000-2e63b0c1e2e417b0d747
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-107e0eb288649cef9b45
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-57dd811e92eea10376b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-d948d5d95ae14e701f57
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-19569af6bc82093b09b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-d948d5d95ae14e701f57
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-d948d5d95ae14e701f57
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-107e0eb288649cef9b45
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-d948d5d95ae14e701f57
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-d948d5d95ae14e701f57
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-57dd811e92eea10376b6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-d948d5d95ae14e701f57
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-19569af6bc82093b09b0
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,1H] 2D NMR Spectrum	2D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	111.74964	predicted	DeepCCS 1.0 (2019)
[M-H]-	111.74964	predicted	DeepCCS 1.0 (2019)
[M+H]+	113.581894	predicted	DeepCCS 1.0 (2019)
[M+H]+	113.581894	predicted	DeepCCS 1.0 (2019)
[M+Na]+	120.819695	predicted	DeepCCS 1.0 (2019)
[M+Na]+	120.819695	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0000142
KEGG Compound: C00058
ChemSpider: 278
ChEBI: 30751
ChEMBL: CHEMBL116736
PharmGKB: PA449705
PDBe Ligand: FMT
Wikipedia: Formic_acid

Predicted Properties

Property	Value	Source
Water Solubility	477.0 mg/mL	ALOGPS
logP	-0.47	ALOGPS
logP	-0.27	Chemaxon
logS	1.02	ALOGPS
pKa (Strongest Acidic)	4.27	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	37.3 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	8.15 m³·mol^-1	Chemaxon
Polarizability	3.37 Å³	Chemaxon
Number of Rings	0	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Formic acid

Structure for Formic acid

Collision Cross Sections (CCS)