CID 736531

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

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC(=CC=C1C(=O)O)N2C=NC=N2
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,(H,13,14)
InChIKey
FOMQQGKCPYKKHQ-UHFFFAOYSA-N
Compound name
4-(1,2,4-triazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

194
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 138.7
[M+Na]+ 212.04305 151.5
[M+NH4]+ 207.08765 145.4
[M+K]+ 228.01699 148.4
[M-H]- 188.04655 139.5
[M+Na-2H]- 210.02850 146.2
[M]+ 189.05328 140.5
[M]- 189.05438 140.5
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