CID 361215

Nsc624175

Structural Information

Molecular Formula
C17H22O2S
SMILES
CC1=CC=C(C=C1)S(=O)OC2C3CC4CC(C3)CC2C4
InChI
InChI=1S/C17H22O2S/c1-11-2-4-16(5-3-11)20(18)19-17-14-7-12-6-13(9-14)10-15(17)8-12/h2-5,12-15,17H,6-10H2,1H3
InChIKey
WVQBTXUGUZCNHC-UHFFFAOYSA-N
Compound name
2-adamantyl 4-methylbenzenesulfinate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.13406 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.14134 162.5
[M+Na]+ 313.12328 163.9
[M-H]- 289.12678 160.4
[M+NH4]+ 308.16788 183.4
[M+K]+ 329.09722 161.0
[M+H-H2O]+ 273.13132 156.3
[M+HCOO]- 335.13226 164.6
[M+CH3COO]- 349.14791 170.2
[M+Na-2H]- 311.10873 169.8
[M]+ 290.13351 166.0
[M]- 290.13461 166.0
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.