CID 21100237

845616-02-6

Structural Information

Molecular Formula

C₁₁H₁₄O₅S

SMILES

CC(C)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)O

InChI

InChI=1S/C11H14O5S/c1-7(2)16-10-5-4-8(17(3,14)15)6-9(10)11(12)13/h4-7H,1-3H3,(H,12,13)

InChIKey

NWXBHCBBFZOTOQ-UHFFFAOYSA-N

Compound name

5-methylsulfonyl-2-propan-2-yloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 159
Patents: 258.05618 Da
Monoisotopic Mass: 1.2
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]+	259.06346	152.5
[M+Na]+	281.04540	160.3
[M-H]-	257.04890	155.3
[M+NH4]+	276.09000	169.2
[M+K]+	297.01934	158.4
[M+H-H2O]+	241.05344	147.0
[M+HCOO]-	303.05438	167.6
[M+CH3COO]-	317.07003	190.8
[M+Na-2H]-	279.03085	153.7
[M]+	258.05563	157.5
[M]-	258.05673	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe