CID 22680890

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

Structural Information

Molecular Formula
C16H16O2S
SMILES
CC1=CC(=C(C=C1)SC(C2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C16H16O2S/c1-11-8-9-14(12(2)10-11)19-15(16(17)18)13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,17,18)
InChIKey
UDDBXTSRNQGANI-UHFFFAOYSA-N
Compound name
2-(2,4-dimethylphenyl)sulfanyl-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0871 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09438 160.9
[M+Na]+ 295.07632 167.8
[M-H]- 271.07982 166.5
[M+NH4]+ 290.12092 177.0
[M+K]+ 311.05026 163.2
[M+H-H2O]+ 255.08436 154.0
[M+HCOO]- 317.08530 176.6
[M+CH3COO]- 331.10095 196.4
[M+Na-2H]- 293.06177 161.0
[M]+ 272.08655 162.9
[M]- 272.08765 162.9
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

No patent data available for this compound.