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: 12
Patents: 205.04874 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	206.05602	142.1
[M+Na]+	228.03796	154.2
[M+NH4]+	223.08256	147.6
[M+K]+	244.01190	152.1
[M-H]-	204.04146	141.7
[M+Na-2H]-	226.02341	148.1
[M]+	205.04819	143.3
[M]-	205.04929	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe