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

17
Patents

205.04874 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.056016 140.6
[M+Na]+ 228.037958 150.3
[M-H]- 204.041464 141.7
[M+NH4]+ 223.082563 155.7
[M+K]+ 244.011898 146.4
[M+H-H2O]+ 188.046000 132.5
[M+HCOO]- 250.046941 160.4
[M+CH3COO]- 264.062591 177.9
[M+Na-2H]- 226.023406 145.1
[M]+ 205.04819142 139.5
[M]- 205.04928858 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