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]+ 233.06693 149.1
[M+Na]+ 255.04887 159.0
[M+NH4]+ 250.09347 153.8
[M+K]+ 271.02281 157.8
[M-H]- 231.05237 148.6
[M+Na-2H]- 253.03432 154.6
[M]+ 232.05910 149.8
[M]- 232.06020 149.8
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.