Metabolite trifluoroacetic acid

Name

trifluoroacetic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

E5R8Z4G708

CAS number

Not Available

Weight

Average: 114.0233
Monoisotopic: 113.992863891

Chemical Formula

C₂HF₃O₂

InChI Key

DTQVDTLACAAQTR-UHFFFAOYSA-N

InChI

InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

IUPAC Name

trifluoroacetic acid

SMILES

OC(=O)C(F)(F)F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03dl-9800000000-64af0ed90b44921a8598
GC-MS Spectrum - EI-B	GC-MS	splash10-0fr2-9000000000-aed48110ad973f60f967
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-85b4f7dc7514810cba17
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-eadfd1fdc1237449461f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0900000000-364ab64bf49da2914c91
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-86627a93120281501cfc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-9000000000-fd546e59167583935dc9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-2900000000-15a4ef5c2859f95ca9f5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	98.616087	predicted	DarkChem Lite v0.1.0
[M-H]-	98.621487	predicted	DarkChem Lite v0.1.0
[M-H]-	121.64382	predicted	DeepCCS 1.0 (2019)
[M+H]+	123.66034	predicted	DeepCCS 1.0 (2019)
[M+Na]+	131.73434	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties