CID 59266

102244-22-4

Structural Information

Molecular Formula
C19H34OS
SMILES
CCCCCCCCCSCC(C)C(C)(C#CC(=C)C)O
InChI
InChI=1S/C19H34OS/c1-6-7-8-9-10-11-12-15-21-16-18(4)19(5,20)14-13-17(2)3/h18,20H,2,6-12,15-16H2,1,3-5H3
InChIKey
VYZBRGJPPSIOLK-UHFFFAOYSA-N
Compound name
2,3,6-trimethyl-1-nonylsulfanylhept-6-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.23303 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.24031 182.4
[M+Na]+ 333.22225 187.2
[M-H]- 309.22575 180.2
[M+NH4]+ 328.26685 196.0
[M+K]+ 349.19619 182.8
[M+H-H2O]+ 293.23029 171.0
[M+HCOO]- 355.23123 188.0
[M+CH3COO]- 369.24688 212.7
[M+Na-2H]- 331.20770 177.7
[M]+ 310.23248 181.5
[M]- 310.23358 181.5
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.