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 175.0
[M+Na]+ 305.19097 180.5
[M-H]- 281.19447 173.1
[M+NH4]+ 300.23557 189.5
[M+K]+ 321.16491 176.6
[M+H-H2O]+ 265.19901 163.8
[M+HCOO]- 327.19995 181.1
[M+CH3COO]- 341.21560 207.4
[M+Na-2H]- 303.17642 171.1
[M]+ 282.20120 173.4
[M]- 282.20230 173.4
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.