CID 30545073

1105193-73-4

Structural Information

Molecular Formula

C₁₁H₁₄O₄S

SMILES

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

InChI

InChI=1S/C11H14O4S/c1-8(2)16(14,15)10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

InChIKey

DNYIDVSDKGJLEJ-UHFFFAOYSA-N

Compound name

2-(4-propan-2-ylsulfonylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 242.06128 Da
Monoisotopic Mass: 2.1
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]+	243.06856	152.6
[M+Na]+	265.05050	162.4
[M+NH4]+	260.09510	158.8
[M+K]+	281.02444	157.1
[M-H]-	241.05400	151.7
[M+Na-2H]-	263.03595	156.2
[M]+	242.06073	154.0
[M]-	242.06183	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe