Metabolite hydracrylic acid derivatives

Name

hydracrylic acid derivatives

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

S5F79YAO6U

CAS number

Not Available

Weight

Average: 74.0785
Monoisotopic: 74.036779436

Chemical Formula

C₃H₆O₂

InChI Key

AKXKFZDCRYJKTF-UHFFFAOYSA-N

InChI

InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2

IUPAC Name

3-hydroxypropanal

SMILES

[H]C(=O)CCO

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-006x-9000000000-6f0de04be07974a052bd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-e9c11a3adb14ad318272
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-52853dc1d51b017ba38b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000b-9000000000-cc2f67081b363861144c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-1846e16d487572a6df88
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-bbe11aa423557048d11d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-9000000000-c1dda32ba387f3480ace

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	103.9982345	predicted	DarkChem Lite v0.1.0
[M-H]-	103.9410345	predicted	DarkChem Lite v0.1.0
[M-H]-	118.23305	predicted	DeepCCS 1.0 (2019)
[M+H]+	105.1995345	predicted	DarkChem Lite v0.1.0
[M+H]+	105.1377345	predicted	DarkChem Lite v0.1.0
[M+H]+	120.11689	predicted	DeepCCS 1.0 (2019)
[M+Na]+	104.1547345	predicted	DarkChem Lite v0.1.0
[M+Na]+	104.1845345	predicted	DarkChem Lite v0.1.0
[M+Na]+	127.70192	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties