CID 16751161

Butyl 3-(methylthio)propanoate

Structural Information

Molecular Formula

C₈H₁₆O₂S

SMILES

CCCCOC(=O)CCSC

InChI

InChI=1S/C8H16O2S/c1-3-4-6-10-8(9)5-7-11-2/h3-7H2,1-2H3

InChIKey

AOUVGXHIHWHVEM-UHFFFAOYSA-N

Compound name

butyl 3-methylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 176.0871 Da
Monoisotopic Mass: 2.0
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]+	177.094376	139.4
[M+Na]+	199.076318	145.9
[M-H]-	175.079824	139.6
[M+NH4]+	194.120923	160.3
[M+K]+	215.050258	144.8
[M+H-H2O]+	159.084360	134.2
[M+HCOO]-	221.085301	156.8
[M+CH3COO]-	235.100951	180.3
[M+Na-2H]-	197.061766	140.8
[M]+	176.08655142	145.0
[M]-	176.08764858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe