CID 20445363

1429896-69-4

Structural Information

Molecular Formula

C₁₀H₇NO₄

SMILES

C1C(=NOC1=O)C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C10H7NO4/c12-9-5-8(11-15-9)6-1-3-7(4-2-6)10(13)14/h1-4H,5H2,(H,13,14)

InChIKey

GXXFSRVESJTEGX-UHFFFAOYSA-N

Compound name

4-(5-oxo-4H-1,2-oxazol-3-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 205.0375 Da
Monoisotopic Mass: 1.3
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]+	206.04478	139.3
[M+Na]+	228.02672	148.0
[M-H]-	204.03022	144.7
[M+NH4]+	223.07132	156.5
[M+K]+	244.00066	146.9
[M+H-H2O]+	188.03476	132.7
[M+HCOO]-	250.03570	160.9
[M+CH3COO]-	264.05135	180.1
[M+Na-2H]-	226.01217	143.8
[M]+	205.03695	140.1
[M]-	205.03805	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe