CID 242189

Mls002667388

Structural Information

Molecular Formula
C17H20O4S2
SMILES
C1=CC=C(C=C1)CCS(=O)(=O)CS(=O)(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C17H20O4S2/c18-22(19,13-11-16-7-3-1-4-8-16)15-23(20,21)14-12-17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKey
NNMHIDREBLVABS-UHFFFAOYSA-N
Compound name
2-(2-phenylethylsulfonylmethylsulfonyl)ethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

352.0803 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08758 182.2
[M+Na]+ 375.06952 188.9
[M-H]- 351.07302 187.9
[M+NH4]+ 370.11412 195.2
[M+K]+ 391.04346 182.5
[M+H-H2O]+ 335.07756 174.6
[M+HCOO]- 397.07850 193.6
[M+CH3COO]- 411.09415 205.0
[M+Na-2H]- 373.05497 185.8
[M]+ 352.07975 186.8
[M]- 352.08085 186.8
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.