CID 170840

2-methoxy-5-(methylsulfonyl)benzoic acid

Structural Information

Molecular Formula

C₉H₁₀O₅S

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)O

InChI

InChI=1S/C9H10O5S/c1-14-8-4-3-6(15(2,12)13)5-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)

InChIKey

BXWLVQXAFBWKSR-UHFFFAOYSA-N

Compound name

2-methoxy-5-methylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 372
Patents: 230.02489 Da
Monoisotopic Mass: 0.4
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]+	231.03217	147.5
[M+Na]+	253.01411	157.9
[M+NH4]+	248.05871	153.5
[M+K]+	268.98805	152.9
[M-H]-	229.01761	146.4
[M+Na-2H]-	250.99956	151.2
[M]+	230.02434	148.9
[M]-	230.02544	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe