CID 154824814

1418148-67-0

Structural Information

Molecular Formula

C₁₂H₂₀O₃S

SMILES

CC(=C)C(=O)OCCCCCCSC(=O)C

InChI

InChI=1S/C12H20O3S/c1-10(2)12(14)15-8-6-4-5-7-9-16-11(3)13/h1,4-9H2,2-3H3

InChIKey

GOBNYDLWWCHEDG-UHFFFAOYSA-N

Compound name

6-acetylsulfanylhexyl 2-methylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 244.11331 Da
Monoisotopic Mass: 3.5
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]+	245.120586	158.7
[M+Na]+	267.102528	163.4
[M-H]-	243.106034	158.2
[M+NH4]+	262.147133	176.5
[M+K]+	283.076468	161.5
[M+H-H2O]+	227.110570	152.8
[M+HCOO]-	289.111511	173.3
[M+CH3COO]-	303.127161	193.4
[M+Na-2H]-	265.087976	155.9
[M]+	244.11276142	164.5
[M]-	244.11385858	164.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe