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]+ 167.056346 130.6
[M+Na]+ 189.038288 140.0
[M-H]- 165.041794 128.5
[M+NH4]+ 184.082893 145.7
[M+K]+ 205.012228 139.2
[M+H-H2O]+ 149.046330 115.8
[M+HCOO]- 211.047271 146.3
[M+CH3COO]- 225.062921 188.1
[M+Na-2H]- 187.023736 134.0
[M]+ 166.04852142 125.4
[M]- 166.04961858 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.