CID 68691612

939999-24-3

Structural Information

Molecular Formula
C9H7N3O3
SMILES
C1=CC(=CC(=C1)N2C=NNC2=O)C(=O)O
InChI
InChI=1S/C9H7N3O3/c13-8(14)6-2-1-3-7(4-6)12-5-10-11-9(12)15/h1-5H,(H,11,15)(H,13,14)
InChIKey
SCSIEFDQBOLRMA-UHFFFAOYSA-N
Compound name
3-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

205.04874 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.05602 140.6
[M+Na]+ 228.03796 150.3
[M-H]- 204.04146 141.7
[M+NH4]+ 223.08256 155.7
[M+K]+ 244.01190 146.4
[M+H-H2O]+ 188.04600 132.5
[M+HCOO]- 250.04694 160.4
[M+CH3COO]- 264.06259 177.9
[M+Na-2H]- 226.02341 145.1
[M]+ 205.04819 139.5
[M]- 205.04929 139.5
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