CID 347970

2-[(2,4-dimethylphenyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C10H12O2S
SMILES
CC1=CC(=C(C=C1)SCC(=O)O)C
InChI
InChI=1S/C10H12O2S/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey
AFFPQRUZZYEZAU-UHFFFAOYSA-N
Compound name
2-(2,4-dimethylphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

196.0558 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.063076 139.8
[M+Na]+ 219.045018 148.2
[M-H]- 195.048524 142.7
[M+NH4]+ 214.089623 159.5
[M+K]+ 235.018958 145.0
[M+H-H2O]+ 179.053060 134.5
[M+HCOO]- 241.054001 156.8
[M+CH3COO]- 255.069651 181.8
[M+Na-2H]- 217.030466 141.3
[M]+ 196.05525142 142.7
[M]- 196.05634858 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe