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

10209
Patents

114.04293 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.05021 123.5
[M+Na]+ 137.03215 131.7
[M-H]- 113.03565 122.9
[M+NH4]+ 132.07675 142.5
[M+K]+ 153.00609 131.9
[M+H-H2O]+ 97.040190 112.4
[M+HCOO]- 159.04113 142.1
[M+CH3COO]- 173.05678 182.2
[M+Na-2H]- 135.01760 127.4
[M]+ 114.04238 116.3
[M]- 114.04348 116.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe