CID 6484108

876715-37-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

189.05383 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.061106 138.2
[M+Na]+ 212.043048 146.8
[M-H]- 188.046554 138.8
[M+NH4]+ 207.087653 153.8
[M+K]+ 228.016988 143.1
[M+H-H2O]+ 172.051090 130.0
[M+HCOO]- 234.052031 157.7
[M+CH3COO]- 248.067681 175.3
[M+Na-2H]- 210.028496 143.4
[M]+ 189.05328142 136.0
[M]- 189.05437858 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

No literature data available for this compound.

Patent stripe

patents stripe