CID 2463167

3-[(3,4-dimethylphenyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC1=C(C=C(C=C1)SCCC(=O)O)C
InChI
InChI=1S/C11H14O2S/c1-8-3-4-10(7-9(8)2)14-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKey
OVGUBQSJOHHQOX-UHFFFAOYSA-N
Compound name
3-(3,4-dimethylphenyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
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 144.4
[M+Na]+ 233.06068 152.3
[M-H]- 209.06418 147.1
[M+NH4]+ 228.10528 163.5
[M+K]+ 249.03462 148.9
[M+H-H2O]+ 193.06872 138.8
[M+HCOO]- 255.06966 161.0
[M+CH3COO]- 269.08531 184.8
[M+Na-2H]- 231.04613 145.3
[M]+ 210.07091 147.6
[M]- 210.07201 147.6
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

No patent data available for this compound.