CID 347268

Nsc405843

Structural Information

Molecular Formula
C20H22O3S
SMILES
C1CCC2(CC2OS(=O)(=O)C3=CC=CC=C3)C(C1)C4=CC=CC=C4
InChI
InChI=1S/C20H22O3S/c21-24(22,17-11-5-2-6-12-17)23-19-15-20(19)14-8-7-13-18(20)16-9-3-1-4-10-16/h1-6,9-12,18-19H,7-8,13-15H2
InChIKey
CQJLGYWTXRMZGF-UHFFFAOYSA-N
Compound name
(8-phenylspiro[2.5]octan-2-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.12897 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13625 175.9
[M+Na]+ 365.11819 182.9
[M-H]- 341.12169 186.9
[M+NH4]+ 360.16279 186.6
[M+K]+ 381.09213 179.4
[M+H-H2O]+ 325.12623 168.2
[M+HCOO]- 387.12717 190.4
[M+CH3COO]- 401.14282 185.9
[M+Na-2H]- 363.10364 180.3
[M]+ 342.12842 177.4
[M]- 342.12952 177.4
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.