CID 3066344

110055-40-8

Structural Information

Molecular Formula
C17H27OS
SMILES
C[S+](C)CCC(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C17H27OS/c1-19(2)14-13-17(18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16,18H,4,7-8,11-14H2,1-2H3/q+1
InChIKey
OXTIIWSSHWVOTM-UHFFFAOYSA-N
Compound name
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.17825 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.18553 167.8
[M+Na]+ 302.16747 169.7
[M-H]- 278.17097 171.7
[M+NH4]+ 297.21207 182.8
[M+K]+ 318.14141 160.1
[M+H-H2O]+ 262.17551 163.7
[M+HCOO]- 324.17645 177.8
[M+CH3COO]- 338.19210 189.8
[M+Na-2H]- 300.15292 170.0
[M]+ 279.17770 163.1
[M]- 279.17880 163.1
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.