CID 363790

Nsc629004

Structural Information

Molecular Formula
C17H24O2S
SMILES
CC1(CCCCC1(CS(=O)C2=CC=CC=C2)O)CC=C
InChI
InChI=1S/C17H24O2S/c1-3-11-16(2)12-7-8-13-17(16,18)14-20(19)15-9-5-4-6-10-15/h3-6,9-10,18H,1,7-8,11-14H2,2H3
InChIKey
MNHNOMPUSCDZMJ-UHFFFAOYSA-N
Compound name
1-(benzenesulfinylmethyl)-2-methyl-2-prop-2-enylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.1497 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.15698 168.0
[M+Na]+ 315.13892 172.8
[M-H]- 291.14242 172.2
[M+NH4]+ 310.18352 186.7
[M+K]+ 331.11286 168.2
[M+H-H2O]+ 275.14696 162.1
[M+HCOO]- 337.14790 180.2
[M+CH3COO]- 351.16355 196.9
[M+Na-2H]- 313.12437 169.3
[M]+ 292.14915 166.4
[M]- 292.15025 166.4
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.