CID 372431

Nsc647545

Structural Information

Molecular Formula
C18H22O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC23CCC(C4C2C4)C5C3C5
InChI
InChI=1S/C18H22O3S/c1-11-2-4-12(5-3-11)22(19,20)21-10-18-7-6-13(14-8-16(14)18)15-9-17(15)18/h2-5,13-17H,6-10H2,1H3
InChIKey
STGKWPIGBBQXRZ-UHFFFAOYSA-N
Compound name
1-tetracyclo[3.3.2.02,4.06,8]decanylmethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.12897 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13625 174.5
[M+Na]+ 341.11819 179.8
[M-H]- 317.12169 178.1
[M+NH4]+ 336.16279 183.7
[M+K]+ 357.09213 177.4
[M+H-H2O]+ 301.12623 168.3
[M+HCOO]- 363.12717 177.9
[M+CH3COO]- 377.14282 181.1
[M+Na-2H]- 339.10364 180.5
[M]+ 318.12842 183.5
[M]- 318.12952 183.5
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.