CID 2125341

151104-37-9

Structural Information

Molecular Formula

C₉H₁₀O₄S

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)O

InChI

InChI=1S/C9H10O4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)

InChIKey

KRVIUQHVAZLPNU-UHFFFAOYSA-N

Compound name

2-methyl-5-methylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 214.02998 Da
Monoisotopic Mass: 1.1
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]+	215.03726	140.9
[M+Na]+	237.01920	150.2
[M-H]-	213.02270	144.2
[M+NH4]+	232.06380	159.6
[M+K]+	252.99314	147.6
[M+H-H2O]+	197.02724	136.0
[M+HCOO]-	259.02818	157.5
[M+CH3COO]-	273.04383	181.7
[M+Na-2H]-	235.00465	143.9
[M]+	214.02943	144.4
[M]-	214.03053	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe