CID 43140668

4-methoxy-3-[(3-methyl-1,2-oxazol-5-yl)methanesulfonyl]benzoic acid

Structural Information

Molecular Formula

C₁₃H₁₃NO₆S

SMILES

CC1=NOC(=C1)CS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)OC

InChI

InChI=1S/C13H13NO6S/c1-8-5-10(20-14-8)7-21(17,18)12-6-9(13(15)16)3-4-11(12)19-2/h3-6H,7H2,1-2H3,(H,15,16)

InChIKey

QXOHUSOJDPRZNW-UHFFFAOYSA-N

Compound name

4-methoxy-3-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.04636 Da
Monoisotopic Mass: 1.0
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]+	312.053636	166.2
[M+Na]+	334.035578	175.7
[M-H]-	310.039084	172.3
[M+NH4]+	329.080183	180.0
[M+K]+	350.009518	174.1
[M+H-H2O]+	294.043620	160.0
[M+HCOO]-	356.044561	182.3
[M+CH3COO]-	370.060211	198.0
[M+Na-2H]-	332.021026	168.1
[M]+	311.04581142	173.8
[M]-	311.04690858	173.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.