CID 60710204

2-(3-cyano-1h-1,2,4-triazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C6H6N4O2
SMILES
CC(C(=O)O)N1C=NC(=N1)C#N
InChI
InChI=1S/C6H6N4O2/c1-4(6(11)12)10-3-8-5(2-7)9-10/h3-4H,1H3,(H,11,12)
InChIKey
MOPPYLLVEPJQIC-UHFFFAOYSA-N
Compound name
2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

166.04907 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05635 134.0
[M+Na]+ 189.03829 143.5
[M+NH4]+ 184.08289 136.2
[M+K]+ 205.01223 139.1
[M-H]- 165.04179 124.7
[M+Na-2H]- 187.02374 135.3
[M]+ 166.04852 131.5
[M]- 166.04962 131.5
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

No patent data available for this compound.