CID 3163581

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

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC(=CC=C1C(=O)O)N2C=NN=C2
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,(H,13,14)
InChIKey
QCNDLFQKKMPZKH-UHFFFAOYSA-N
Compound name
4-(1,2,4-triazol-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

150
Patents

189.05383 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.061106 137.5
[M+Na]+ 212.043048 146.6
[M-H]- 188.046554 139.5
[M+NH4]+ 207.087653 153.8
[M+K]+ 228.016988 143.7
[M+H-H2O]+ 172.051090 129.0
[M+HCOO]- 234.052031 158.5
[M+CH3COO]- 248.067681 177.8
[M+Na-2H]- 210.028496 143.3
[M]+ 189.05328142 137.2
[M]- 189.05437858 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