CID 295980

2-(methylthio)-acetaldehyde diethyl acetal

Structural Information

Molecular Formula

C₇H₁₆O₂S

SMILES

CCOC(CSC)OCC

InChI

InChI=1S/C7H16O2S/c1-4-8-7(6-10-3)9-5-2/h7H,4-6H2,1-3H3

InChIKey

FMRPQNGHKPJXCZ-UHFFFAOYSA-N

Compound name

1,1-diethoxy-2-methylsulfanylethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 164.0871 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]+	165.09438	136.0
[M+Na]+	187.07632	142.5
[M-H]-	163.07982	136.3
[M+NH4]+	182.12092	157.4
[M+K]+	203.05026	142.3
[M+H-H2O]+	147.08436	130.9
[M+HCOO]-	209.08530	153.5
[M+CH3COO]-	223.10095	178.9
[M+Na-2H]-	185.06177	137.8
[M]+	164.08655	142.0
[M]-	164.08765	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe