CID 59264

102244-20-2

Structural Information

Molecular Formula
C17H30OS
SMILES
CCCCCCCSCC(C)C(C)(C#CC(=C)C)O
InChI
InChI=1S/C17H30OS/c1-6-7-8-9-10-13-19-14-16(4)17(5,18)12-11-15(2)3/h16,18H,2,6-10,13-14H2,1,3-5H3
InChIKey
VOAMBOADIPKEHO-UHFFFAOYSA-N
Compound name
1-heptylsulfanyl-2,3,6-trimethylhept-6-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.20175 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.20903 165.0
[M+Na]+ 305.19097 172.3
[M+NH4]+ 300.23557 167.9
[M+K]+ 321.16491 162.3
[M-H]- 281.19447 155.6
[M+Na-2H]- 303.17642 162.9
[M]+ 282.20120 162.8
[M]- 282.20230 162.8
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.