CID 19386788

Schembl9130003

Structural Information

Molecular Formula

C₁₀H₁₂O₆S

SMILES

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

InChI

InChI=1S/C10H12O6S/c1-15-7-4-6(10(11)12)5-8(9(7)16-2)17(3,13)14/h4-5H,1-3H3,(H,11,12)

InChIKey

MCRPGHQMYBCERO-UHFFFAOYSA-N

Compound name

3,4-dimethoxy-5-methylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 260.03546 Da
Monoisotopic Mass: 0.6
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]+	261.04274	150.6
[M+Na]+	283.02468	159.7
[M-H]-	259.02818	153.8
[M+NH4]+	278.06928	167.4
[M+K]+	298.99862	158.1
[M+H-H2O]+	243.03272	145.1
[M+HCOO]-	305.03366	167.2
[M+CH3COO]-	319.04931	190.4
[M+Na-2H]-	281.01013	153.0
[M]+	260.03491	157.7
[M]-	260.03601	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe