CID 361213

Nsc624173

Structural Information

Molecular Formula
C17H22O2S
SMILES
CC1=CC=C(C=C1)S(=O)OC23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C17H22O2S/c1-12-2-4-16(5-3-12)20(18)19-17-9-13-6-14(10-17)8-15(7-13)11-17/h2-5,13-15H,6-11H2,1H3
InChIKey
OATDECSRIAPRKG-UHFFFAOYSA-N
Compound name
1-adamantyl 4-methylbenzenesulfinate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.13406 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.14134 163.7
[M+Na]+ 313.12328 165.4
[M-H]- 289.12678 161.4
[M+NH4]+ 308.16788 186.2
[M+K]+ 329.09722 162.4
[M+H-H2O]+ 273.13132 156.7
[M+HCOO]- 335.13226 165.7
[M+CH3COO]- 349.14791 171.4
[M+Na-2H]- 311.10873 172.5
[M]+ 290.13351 167.1
[M]- 290.13461 167.1
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.