CID 136001033

2126161-99-5

Structural Information

Molecular Formula
C9H7N3O3
SMILES
C1=CC(=CC=C1C2=NNC(=O)N2)C(=O)O
InChI
InChI=1S/C9H7N3O3/c13-8(14)6-3-1-5(2-4-6)7-10-9(15)12-11-7/h1-4H,(H,13,14)(H2,10,11,12,15)
InChIKey
WXXSIZJMZZPSLT-UHFFFAOYSA-N
Compound name
4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.04874 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.05602 141.3
[M+Na]+ 228.03796 150.6
[M-H]- 204.04146 141.1
[M+NH4]+ 223.08256 155.7
[M+K]+ 244.01190 145.9
[M+H-H2O]+ 188.04600 133.6
[M+HCOO]- 250.04694 159.6
[M+CH3COO]- 264.06259 175.6
[M+Na-2H]- 226.02341 145.3
[M]+ 205.04819 138.4
[M]- 205.04929 138.4
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

No patent data available for this compound.