CID 10887828

23328-62-3

Structural Information

Molecular Formula

SMILES

CSCC=O

InChI

InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3

InChIKey

NCNSBFDGXBKAKB-UHFFFAOYSA-N

Compound name

2-methylsulfanylacetaldehyde

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 1058
Patents: 90.01394 Da
Monoisotopic Mass: 0.4
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]+	91.021216	112.8
[M+Na]+	113.00316	121.6
[M-H]-	89.006664	113.9
[M+NH4]+	108.04776	137.1
[M+K]+	128.97710	121.1
[M+H-H2O]+	73.011200	108.7
[M+HCOO]-	135.01214	132.5
[M+CH3COO]-	149.02779	163.2
[M+Na-2H]-	110.98861	117.8
[M]+	90.013391	115.7
[M]-	90.014489	115.7

Literature stripe

literature stripe

Patent stripe

patents stripe