CID 14181802

33441-50-8

Structural Information

Molecular Formula

C₆H₁₂O₂S

SMILES

CCOC(=O)C(C)(C)S

InChI

InChI=1S/C6H12O2S/c1-4-8-5(7)6(2,3)9/h9H,4H2,1-3H3

InChIKey

BJYGHGCEEJDHDR-UHFFFAOYSA-N

Compound name

ethyl 2-methyl-2-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 127
Patents: 148.0558 Da
Monoisotopic Mass: 1.4
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]+	149.063076	130.5
[M+Na]+	171.045018	138.2
[M-H]-	147.048524	131.4
[M+NH4]+	166.089623	152.7
[M+K]+	187.018958	138.1
[M+H-H2O]+	131.053060	126.4
[M+HCOO]-	193.054001	147.1
[M+CH3COO]-	207.069651	174.6
[M+Na-2H]-	169.030466	133.6
[M]+	148.05525142	134.9
[M]-	148.05634858	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe