CID 372433

Nsc647547

Structural Information

Molecular Formula
C16H20O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC23CCC(C2)C4C3C4
InChI
InChI=1S/C16H20O3S/c1-11-2-4-13(5-3-11)20(17,18)19-10-16-7-6-12(9-16)14-8-15(14)16/h2-5,12,14-15H,6-10H2,1H3
InChIKey
XGWQFTMPQGPTQI-UHFFFAOYSA-N
Compound name
1-tricyclo[3.2.1.02,4]octanylmethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.1133 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.12058 166.2
[M+Na]+ 315.10252 176.7
[M-H]- 291.10602 173.7
[M+NH4]+ 310.14712 185.5
[M+K]+ 331.07646 172.6
[M+H-H2O]+ 275.11056 163.2
[M+HCOO]- 337.11150 180.3
[M+CH3COO]- 351.12715 178.4
[M+Na-2H]- 313.08797 169.8
[M]+ 292.11275 174.3
[M]- 292.11385 174.3
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.