CID 103458

S-(3-chloro-2-methyl-3-oxopropyl) ethanethioate

Structural Information

Molecular Formula

C₆H₉ClO₂S

SMILES

CC(CSC(=O)C)C(=O)Cl

InChI

InChI=1S/C6H9ClO2S/c1-4(6(7)9)3-10-5(2)8/h4H,3H2,1-2H3

InChIKey

LUDPWTHDXSOXDX-UHFFFAOYSA-N

Compound name

S-(3-chloro-2-methyl-3-oxopropyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 312
Patents: 180.00117 Da
Monoisotopic Mass: 1.7
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]+	181.008446	133.5
[M+Na]+	202.990388	141.1
[M-H]-	178.993894	134.4
[M+NH4]+	198.034993	154.8
[M+K]+	218.964328	138.9
[M+H-H2O]+	162.998430	130.1
[M+HCOO]-	224.999371	145.2
[M+CH3COO]-	239.015021	178.9
[M+Na-2H]-	200.975836	133.4
[M]+	180.00062142	138.1
[M]-	180.00171858	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe