CID 6438002

Geranylthiol acetate

Structural Information

Molecular Formula
C12H20OS
SMILES
CC(=CCC/C(=C/CSC(=O)C)/C)C
InChI
InChI=1S/C12H20OS/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
InChIKey
HRPHTQJOZFASCE-DHZHZOJOSA-N
Compound name
S-[(2E)-3,7-dimethylocta-2,6-dienyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.12349 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.13077 151.8
[M+Na]+ 235.11271 156.9
[M-H]- 211.11621 151.7
[M+NH4]+ 230.15731 171.2
[M+K]+ 251.08665 154.1
[M+H-H2O]+ 195.12075 146.5
[M+HCOO]- 257.12169 166.0
[M+CH3COO]- 271.13734 188.9
[M+Na-2H]- 233.09816 148.9
[M]+ 212.12294 154.7
[M]- 212.12404 154.7
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.