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 163.6
[M+Na]+ 263.14401 170.3
[M-H]- 239.14751 162.2
[M+NH4]+ 258.18861 179.7
[M+K]+ 279.11795 167.1
[M+H-H2O]+ 223.15205 152.9
[M+HCOO]- 285.15299 170.5
[M+CH3COO]- 299.16864 199.4
[M+Na-2H]- 261.12946 161.0
[M]+ 240.15424 161.0
[M]- 240.15534 161.0
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.