CID 372434

Nsc647548

Structural Information

Molecular Formula
C17H22O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC23CCC(CC2)C4C3C4
InChI
InChI=1S/C17H22O3S/c1-12-2-4-14(5-3-12)21(18,19)20-11-17-8-6-13(7-9-17)15-10-16(15)17/h2-5,13,15-16H,6-11H2,1H3
InChIKey
OWMLFOIVYPQKRR-UHFFFAOYSA-N
Compound name
1-tricyclo[3.2.2.02,4]nonanylmethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.12897 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.13625 168.1
[M+Na]+ 329.11819 174.3
[M-H]- 305.12169 170.1
[M+NH4]+ 324.16279 184.6
[M+K]+ 345.09213 170.9
[M+H-H2O]+ 289.12623 161.9
[M+HCOO]- 351.12717 173.5
[M+CH3COO]- 365.14282 177.0
[M+Na-2H]- 327.10364 177.8
[M]+ 306.12842 176.0
[M]- 306.12952 176.0
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.