CID 167540

Methylthiomethyl acetate

Structural Information

Molecular Formula

SMILES

CC(=O)OCSC

InChI

InChI=1S/C4H8O2S/c1-4(5)6-3-7-2/h3H2,1-2H3

InChIKey

LCUMNXCSNFGGGH-UHFFFAOYSA-N

Compound name

methylsulfanylmethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 120.0245 Da
Monoisotopic Mass: 0.9
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]+	121.031776	121.3
[M+Na]+	143.013718	129.4
[M-H]-	119.017224	122.3
[M+NH4]+	138.058323	144.4
[M+K]+	158.987658	129.5
[M+H-H2O]+	103.021760	116.9
[M+HCOO]-	165.022701	139.9
[M+CH3COO]-	179.038351	168.3
[M+Na-2H]-	140.999166	124.7
[M]+	120.02395142	125.4
[M]-	120.02504858	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe