CID 59263

102244-19-9

Structural Information

Molecular Formula
C16H28OS
SMILES
CCCCCCSCC(C)C(C)(C#CC(=C)C)O
InChI
InChI=1S/C16H28OS/c1-6-7-8-9-12-18-13-15(4)16(5,17)11-10-14(2)3/h15,17H,2,6-9,12-13H2,1,3-5H3
InChIKey
XPQWRZYCFSFHSO-UHFFFAOYSA-N
Compound name
1-hexylsulfanyl-2,3,6-trimethylhept-6-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1861 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.19338 171.2
[M+Na]+ 291.17532 177.1
[M-H]- 267.17882 169.5
[M+NH4]+ 286.21992 186.3
[M+K]+ 307.14926 173.4
[M+H-H2O]+ 251.18336 160.2
[M+HCOO]- 313.18430 177.6
[M+CH3COO]- 327.19995 204.7
[M+Na-2H]- 289.16077 167.7
[M]+ 268.18555 169.3
[M]- 268.18665 169.3
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.