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

7
Patents

114.04293 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.050206 123.5
[M+Na]+ 137.032148 131.7
[M-H]- 113.035654 122.9
[M+NH4]+ 132.076753 142.5
[M+K]+ 153.006088 131.9
[M+H-H2O]+ 97.040190 112.4
[M+HCOO]- 159.041131 142.1
[M+CH3COO]- 173.056781 182.2
[M+Na-2H]- 135.017596 127.4
[M]+ 114.04238142 116.3
[M]- 114.04347858 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