CID 43140806

1152497-12-5

Structural Information

Molecular Formula

C₁₁H₁₄O₄S

SMILES

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

InChI

InChI=1S/C11H14O4S/c1-7(2)16(14,15)10-6-9(11(12)13)5-4-8(10)3/h4-7H,1-3H3,(H,12,13)

InChIKey

MSEBEYIGEPFKRN-UHFFFAOYSA-N

Compound name

4-methyl-3-propan-2-ylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 242.06128 Da
Monoisotopic Mass: 1.9
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]+	243.06856	149.2
[M+Na]+	265.05050	157.3
[M-H]-	241.05400	152.1
[M+NH4]+	260.09510	166.7
[M+K]+	281.02444	154.8
[M+H-H2O]+	225.05854	144.0
[M+HCOO]-	287.05948	164.1
[M+CH3COO]-	301.07513	188.7
[M+Na-2H]-	263.03595	150.3
[M]+	242.06073	152.8
[M]-	242.06183	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe