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]+ 211.078736 144.4
[M+Na]+ 233.060678 152.3
[M-H]- 209.064184 147.1
[M+NH4]+ 228.105283 163.5
[M+K]+ 249.034618 148.9
[M+H-H2O]+ 193.068720 138.8
[M+HCOO]- 255.069661 161.0
[M+CH3COO]- 269.085311 184.8
[M+Na-2H]- 231.046126 145.3
[M]+ 210.07091142 147.6
[M]- 210.07200858 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.