CID 53832

77922-37-3

Structural Information

Molecular Formula
C12H20OS
SMILES
CCSCC(C)C(C)(C#CC(=C)C)O
InChI
InChI=1S/C12H20OS/c1-6-14-9-11(4)12(5,13)8-7-10(2)3/h11,13H,2,6,9H2,1,3-5H3
InChIKey
WOYHVBXSYNCYJD-UHFFFAOYSA-N
Compound name
1-ethylsulfanyl-2,3,6-trimethylhept-6-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.12349 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.13077 156.0
[M+Na]+ 235.11271 163.4
[M-H]- 211.11621 154.9
[M+NH4]+ 230.15731 173.0
[M+K]+ 251.08665 160.6
[M+H-H2O]+ 195.12075 145.6
[M+HCOO]- 257.12169 163.4
[M+CH3COO]- 271.13734 194.0
[M+Na-2H]- 233.09816 154.2
[M]+ 212.12294 152.7
[M]- 212.12404 152.7
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.