CID 62013

3-(methylthio)hexyl acetate

Structural Information

Molecular Formula
C9H18O2S
SMILES
CCCC(CCOC(=O)C)SC
InChI
InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3
InChIKey
VIQXICKUKPVFRK-UHFFFAOYSA-N
Compound name
3-methylsulfanylhexyl acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

1636
Patents

190.10275 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.11003 144.3
[M+Na]+ 213.09197 150.0
[M-H]- 189.09547 144.4
[M+NH4]+ 208.13657 164.5
[M+K]+ 229.06591 149.2
[M+H-H2O]+ 173.10001 138.9
[M+HCOO]- 235.10095 160.2
[M+CH3COO]- 249.11660 184.1
[M+Na-2H]- 211.07742 144.0
[M]+ 190.10220 149.6
[M]- 190.10330 149.6
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.