CID 53833

77922-38-4

Structural Information

Molecular Formula
C13H22OS
SMILES
CCCSCC(C)C(C)(C#CC(=C)C)O
InChI
InChI=1S/C13H22OS/c1-6-9-15-10-12(4)13(5,14)8-7-11(2)3/h12,14H,2,6,9-10H2,1,3-5H3
InChIKey
CMSMZGJTFJRLFO-UHFFFAOYSA-N
Compound name
2,3,6-trimethyl-1-propylsulfanylhept-6-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.13913 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.14641 159.8
[M+Na]+ 249.12835 166.8
[M-H]- 225.13185 158.6
[M+NH4]+ 244.17295 176.4
[M+K]+ 265.10229 163.9
[M+H-H2O]+ 209.13639 149.3
[M+HCOO]- 271.13733 167.0
[M+CH3COO]- 285.15298 196.7
[M+Na-2H]- 247.11380 157.6
[M]+ 226.13858 156.8
[M]- 226.13968 156.8
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.