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]+ 241.162066 163.6
[M+Na]+ 263.144008 170.3
[M-H]- 239.147514 162.2
[M+NH4]+ 258.188613 179.7
[M+K]+ 279.117948 167.1
[M+H-H2O]+ 223.152050 152.9
[M+HCOO]- 285.152991 170.5
[M+CH3COO]- 299.168641 199.4
[M+Na-2H]- 261.129456 161.0
[M]+ 240.15424142 161.0
[M]- 240.15533858 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.