CID 25219503

35257-24-0

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC=C(C(=C1)C2=NC=NN2)C(=O)O
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-4-2-1-3-6(7)8-10-5-11-12-8/h1-5H,(H,13,14)(H,10,11,12)
InChIKey
FLMBEEBBZPJTCX-UHFFFAOYSA-N
Compound name
2-(1H-1,2,4-triazol-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

189.05383 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.06111 138.2
[M+Na]+ 212.04305 146.8
[M-H]- 188.04655 138.8
[M+NH4]+ 207.08765 153.8
[M+K]+ 228.01699 143.1
[M+H-H2O]+ 172.05109 130.0
[M+HCOO]- 234.05203 157.7
[M+CH3COO]- 248.06768 175.3
[M+Na-2H]- 210.02850 143.4
[M]+ 189.05328 136.0
[M]- 189.05438 136.0
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

patents stripe