CID 22681959

2-phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C17H18O2S
SMILES
CC(C)C1=CC=C(C=C1)SC(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C17H18O2S/c1-12(2)13-8-10-15(11-9-13)20-16(17(18)19)14-6-4-3-5-7-14/h3-12,16H,1-2H3,(H,18,19)
InChIKey
WXOIHKXGGSBFKT-UHFFFAOYSA-N
Compound name
2-phenyl-2-(4-propan-2-ylphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.10275 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11003 165.9
[M+Na]+ 309.09197 171.1
[M-H]- 285.09547 170.9
[M+NH4]+ 304.13657 181.0
[M+K]+ 325.06591 166.8
[M+H-H2O]+ 269.10001 158.7
[M+HCOO]- 331.10095 180.2
[M+CH3COO]- 345.11660 199.1
[M+Na-2H]- 307.07742 165.1
[M]+ 286.10220 167.2
[M]- 286.10330 167.2
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.