CID 85335

Butyl 3-mercaptopropionate

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

CCCCOC(=O)CCS

InChI

InChI=1S/C7H14O2S/c1-2-3-5-9-7(8)4-6-10/h10H,2-6H2,1H3

InChIKey

MGFFVSDRCRVHLC-UHFFFAOYSA-N

Compound name

butyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3527
Patents: 162.07146 Da
Monoisotopic Mass: 1.6
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]+	163.078736	134.9
[M+Na]+	185.060678	141.8
[M-H]-	161.064184	135.3
[M+NH4]+	180.105283	156.4
[M+K]+	201.034618	141.0
[M+H-H2O]+	145.068720	129.9
[M+HCOO]-	207.069661	152.6
[M+CH3COO]-	221.085311	177.3
[M+Na-2H]-	183.046126	136.8
[M]+	162.07091142	140.1
[M]-	162.07200858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe