CID 12411855

67643-18-9

Structural Information

Molecular Formula

C₁₂H₉NO₅

SMILES

COC(=O)C1=C(OC=N1)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C12H9NO5/c1-17-12(16)9-10(18-6-13-9)7-4-2-3-5-8(7)11(14)15/h2-6H,1H3,(H,14,15)

InChIKey

JJKKRXRLAIJFQA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 247.04807 Da
Monoisotopic Mass: 1.7
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]+	248.05535	151.6
[M+Na]+	270.03729	163.3
[M+NH4]+	265.08189	157.3
[M+K]+	286.01123	161.8
[M-H]-	246.04079	153.5
[M+Na-2H]-	268.02274	156.7
[M]+	247.04752	153.5
[M]-	247.04862	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe