CID 53834

77922-39-5

Structural Information

Molecular Formula
C14H24OS
SMILES
CCCCSCC(C)C(C)(C#CC(=C)C)O
InChI
InChI=1S/C14H24OS/c1-6-7-10-16-11-13(4)14(5,15)9-8-12(2)3/h13,15H,2,6-7,10-11H2,1,3-5H3
InChIKey
YCHNNCYXLMFMCR-UHFFFAOYSA-N
Compound name
1-butylsulfanyl-2,3,6-trimethylhept-6-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.15479 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.16207 153.6
[M+Na]+ 263.14401 161.4
[M+NH4]+ 258.18861 156.9
[M+K]+ 279.11795 152.0
[M-H]- 239.14751 144.2
[M+Na-2H]- 261.12946 152.1
[M]+ 240.15424 151.5
[M]- 240.15534 151.5
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.