CID 276889

4-[(4-methylphenyl)sulfanyl]butanoic acid

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC1=CC=C(C=C1)SCCCC(=O)O
InChI
InChI=1S/C11H14O2S/c1-9-4-6-10(7-5-9)14-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
InChIKey
HGFAYEMEDMUNOS-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

210.07146 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 145.2
[M+Na]+ 233.06068 152.2
[M-H]- 209.06418 147.5
[M+NH4]+ 228.10528 164.0
[M+K]+ 249.03462 148.8
[M+H-H2O]+ 193.06872 139.4
[M+HCOO]- 255.06966 161.9
[M+CH3COO]- 269.08531 183.6
[M+Na-2H]- 231.04613 146.8
[M]+ 210.07091 148.0
[M]- 210.07201 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe