CID 45933817

3-amino-2-cyanopropanoic acid

Structural Information

Molecular Formula
C4H6N2O2
SMILES
C(C(C#N)C(=O)O)N
InChI
InChI=1S/C4H6N2O2/c5-1-3(2-6)4(7)8/h3H,1,5H2,(H,7,8)
InChIKey
XYOVPXAWSITHJE-UHFFFAOYSA-N
Compound name
3-amino-2-cyanopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

114.04293 Da
Monoisotopic Mass

-3.5
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

No literature data available for this compound.

Patent stripe

patents stripe