CID 136001063

3-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)benzoic acid

Structural Information

Molecular Formula
C9H7N3O3
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=NNC(=O)N2
InChI
InChI=1S/C9H7N3O3/c13-8(14)6-3-1-2-5(4-6)7-10-9(15)12-11-7/h1-4H,(H,13,14)(H2,10,11,12,15)
InChIKey
VMPNECGGXVTSGE-UHFFFAOYSA-N
Compound name
3-(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 142.6
[M+Na]+ 228.03796 154.2
[M+NH4]+ 223.08256 147.7
[M+K]+ 244.01190 152.4
[M-H]- 204.04146 141.7
[M+Na-2H]- 226.02341 148.0
[M]+ 205.04819 143.5
[M]- 205.04929 143.5
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

No patent data available for this compound.