CID 59265

102244-21-3

Structural Information

Molecular Formula
C18H32OS
SMILES
CCCCCCCCSCC(C)C(C)(C#CC(=C)C)O
InChI
InChI=1S/C18H32OS/c1-6-7-8-9-10-11-14-20-15-17(4)18(5,19)13-12-16(2)3/h17,19H,2,6-11,14-15H2,1,3-5H3
InChIKey
ODMXGWKISBQVMI-UHFFFAOYSA-N
Compound name
2,3,6-trimethyl-1-octylsulfanylhept-6-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.21738 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.22466 178.7
[M+Na]+ 319.20660 183.9
[M-H]- 295.21010 176.6
[M+NH4]+ 314.25120 192.8
[M+K]+ 335.18054 179.7
[M+H-H2O]+ 279.21464 167.4
[M+HCOO]- 341.21558 184.5
[M+CH3COO]- 355.23123 210.0
[M+Na-2H]- 317.19205 174.4
[M]+ 296.21683 177.4
[M]- 296.21793 177.4
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.