CID 390154

212517-01-6

Structural Information

Molecular Formula
C10H8N4O3
SMILES
C1=CC=C(C(=C1)C(=O)NN2C=NN=C2)C(=O)O
InChI
InChI=1S/C10H8N4O3/c15-9(13-14-5-11-12-6-14)7-3-1-2-4-8(7)10(16)17/h1-6H,(H,13,15)(H,16,17)
InChIKey
JXXNYVAHSXIBNI-UHFFFAOYSA-N
Compound name
2-(1,2,4-triazol-4-ylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

232.05965 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.06693 147.6
[M+Na]+ 255.04887 155.2
[M-H]- 231.05237 149.7
[M+NH4]+ 250.09347 161.6
[M+K]+ 271.02281 152.6
[M+H-H2O]+ 215.05691 138.6
[M+HCOO]- 277.05785 168.7
[M+CH3COO]- 291.07350 187.4
[M+Na-2H]- 253.03432 152.4
[M]+ 232.05910 146.9
[M]- 232.06020 146.9
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.