CID 741085

2-(1h-1,2,4-triazole-3-amido)benzoic acid

Structural Information

Molecular Formula
C10H8N4O3
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)C2=NC=NN2
InChI
InChI=1S/C10H8N4O3/c15-9(8-11-5-12-14-8)13-7-4-2-1-3-6(7)10(16)17/h1-5H,(H,13,15)(H,16,17)(H,11,12,14)
InChIKey
PBDYQKKVHJDQLD-UHFFFAOYSA-N
Compound name
2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

232.05965 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.066926 148.1
[M+Na]+ 255.048868 155.2
[M-H]- 231.052374 148.8
[M+NH4]+ 250.093473 161.3
[M+K]+ 271.022808 151.7
[M+H-H2O]+ 215.056910 139.3
[M+HCOO]- 277.057851 167.7
[M+CH3COO]- 291.073501 185.0
[M+Na-2H]- 253.034316 152.4
[M]+ 232.05910142 145.5
[M]- 232.06019858 145.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.