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]+ 206.056016 141.3
[M+Na]+ 228.037958 150.6
[M-H]- 204.041464 141.1
[M+NH4]+ 223.082563 155.7
[M+K]+ 244.011898 145.9
[M+H-H2O]+ 188.046000 133.6
[M+HCOO]- 250.046941 159.6
[M+CH3COO]- 264.062591 175.6
[M+Na-2H]- 226.023406 145.3
[M]+ 205.04819142 138.4
[M]- 205.04928858 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.