CID 16793794

4-(isobutylthio)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CC(C)CSC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C11H14O2S/c1-8(2)7-14-10-5-3-9(4-6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

InChIKey

DOFFVDSZGLBUGA-UHFFFAOYSA-N

Compound name

4-(2-methylpropylsulfanyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 210.07146 Da
Monoisotopic Mass: 4.1
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]+	211.07874	146.1
[M+Na]+	233.06068	157.2
[M+NH4]+	228.10528	154.3
[M+K]+	249.03462	149.8
[M-H]-	209.06418	147.5
[M+Na-2H]-	231.04613	151.0
[M]+	210.07091	148.4
[M]-	210.07201	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe