CID 15712146

2-(1h-1,2,4-triazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC=C(C(=C1)C(=O)O)N2C=NC=N2
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12/h1-6H,(H,13,14)
InChIKey
INJKHFHZWYNONQ-UHFFFAOYSA-N
Compound name
2-(1,2,4-triazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
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 137.5
[M+Na]+ 212.04305 146.6
[M-H]- 188.04655 139.5
[M+NH4]+ 207.08765 153.8
[M+K]+ 228.01699 143.7
[M+H-H2O]+ 172.05109 129.0
[M+HCOO]- 234.05203 158.5
[M+CH3COO]- 248.06768 177.8
[M+Na-2H]- 210.02850 143.3
[M]+ 189.05328 137.2
[M]- 189.05438 137.2
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