CID 543585

(s)-3-methylthiohexyl hexanoate

Structural Information

Molecular Formula

C₁₃H₂₆O₂S

SMILES

CCCCCC(=O)OCCC(CCC)SC

InChI

InChI=1S/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3

InChIKey

YCHLQQVZMIQEAC-UHFFFAOYSA-N

Compound name

3-methylsulfanylhexyl hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.16534 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	247.17262	162.0
[M+Na]+	269.15456	169.8
[M+NH4]+	264.19916	168.8
[M+K]+	285.12850	161.9
[M-H]-	245.15806	160.8
[M+Na-2H]-	267.14001	162.6
[M]+	246.16479	163.0
[M]-	246.16589	163.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.