CID 59267

102244-23-5

Structural Information

Molecular Formula
C20H36OS
SMILES
CCCCCCCCCCSCC(C)C(C)(C#CC(=C)C)O
InChI
InChI=1S/C20H36OS/c1-6-7-8-9-10-11-12-13-16-22-17-19(4)20(5,21)15-14-18(2)3/h19,21H,2,6-13,16-17H2,1,3-5H3
InChIKey
HBTWZHREWLKKRH-UHFFFAOYSA-N
Compound name
1-decylsulfanyl-2,3,6-trimethylhept-6-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.2487 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.25598 186.1
[M+Na]+ 347.23792 190.5
[M-H]- 323.24142 183.7
[M+NH4]+ 342.28252 199.2
[M+K]+ 363.21186 186.0
[M+H-H2O]+ 307.24596 174.5
[M+HCOO]- 369.24690 191.4
[M+CH3COO]- 383.26255 215.3
[M+Na-2H]- 345.22337 181.0
[M]+ 324.24815 185.6
[M]- 324.24925 185.6
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.