CID 22213645

233665-96-8

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

CCOC(=O)CC(C)SC

InChI

InChI=1S/C7H14O2S/c1-4-9-7(8)5-6(2)10-3/h6H,4-5H2,1-3H3

InChIKey

OBOGJNGOEGQVPL-UHFFFAOYSA-N

Compound name

ethyl 3-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 62
Patents: 162.07146 Da
Monoisotopic Mass: 1.5
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]+	163.078736	135.2
[M+Na]+	185.060678	141.8
[M-H]-	161.064184	135.7
[M+NH4]+	180.105283	156.6
[M+K]+	201.034618	141.5
[M+H-H2O]+	145.068720	130.3
[M+HCOO]-	207.069661	151.8
[M+CH3COO]-	221.085311	178.1
[M+Na-2H]-	183.046126	135.9
[M]+	162.07091142	139.8
[M]-	162.07200858	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe