CID 439742

Beta-cyano-l-alanine

Structural Information

Molecular Formula

C₄H₆N₂O₂

SMILES

C(C#N)[C@@H](C(=O)O)N

InChI

InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1

InChIKey

BXRLWGXPSRYJDZ-VKHMYHEASA-N

Compound name

(2S)-2-amino-3-cyanopropanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 59
References: 9419
Patents: 114.04293 Da
Monoisotopic Mass: -3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	115.05021	124.1
[M+Na]+	137.03215	131.9
[M+NH4]+	132.07675	127.3
[M+K]+	153.00609	126.0
[M-H]-	113.03565	115.5
[M+Na-2H]-	135.01760	124.2
[M]+	114.04238	121.4
[M]-	114.04348	121.4

Literature stripe

literature stripe

Patent stripe

patents stripe