CID 21916663

116174-33-5

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

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

InChI

InChI=1S/C11H14O2S/c1-14-10-7-5-9(6-8-10)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)

InChIKey

IFWFPNDGJSIBFG-UHFFFAOYSA-N

Compound name

4-(4-methylsulfanylphenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 210.07146 Da
Monoisotopic Mass: 2.9
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]+	211.078736	145.2
[M+Na]+	233.060678	152.2
[M-H]-	209.064184	147.5
[M+NH4]+	228.105283	164.0
[M+K]+	249.034618	148.8
[M+H-H2O]+	193.068720	139.4
[M+HCOO]-	255.069661	161.9
[M+CH3COO]-	269.085311	183.6
[M+Na-2H]-	231.046126	146.8
[M]+	210.07091142	148.0
[M]-	210.07200858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe