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

3
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

literature stripe

Patent stripe

patents stripe