CID 440770

2-amino-4-cyanobutanoic acid

Structural Information

Molecular Formula
C5H8N2O2
SMILES
C(CC(C(=O)O)N)C#N
InChI
InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)
InChIKey
VZSTVUJXUYNIOQ-UHFFFAOYSA-N
Compound name
2-amino-4-cyanobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

569
Patents

128.05858 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.06586 127.5
[M+Na]+ 151.04780 135.3
[M-H]- 127.05130 126.7
[M+NH4]+ 146.09240 146.0
[M+K]+ 167.02174 135.3
[M+H-H2O]+ 111.05584 116.2
[M+HCOO]- 173.05678 145.8
[M+CH3COO]- 187.07243 185.0
[M+Na-2H]- 149.03325 130.9
[M]+ 128.05803 120.6
[M]- 128.05913 120.6
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