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 130.6
[M+Na]+ 189.03829 140.0
[M-H]- 165.04179 128.5
[M+NH4]+ 184.08289 145.7
[M+K]+ 205.01223 139.2
[M+H-H2O]+ 149.04633 115.8
[M+HCOO]- 211.04727 146.3
[M+CH3COO]- 225.06292 188.1
[M+Na-2H]- 187.02374 134.0
[M]+ 166.04852 125.4
[M]- 166.04962 125.4
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.