CID 106217

2-(methyldithio)isobutyraldehyde

Structural Information

Molecular Formula

C₅H₁₀OS₂

SMILES

CC(C)(C=O)SSC

InChI

InChI=1S/C5H10OS2/c1-5(2,4-6)8-7-3/h4H,1-3H3

InChIKey

VLBWEJJOETYCSE-UHFFFAOYSA-N

Compound name

2-methyl-2-(methyldisulfanyl)propanal

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 213
Patents: 150.0173 Da
Monoisotopic Mass: 1.0
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]+	151.024576	128.9
[M+Na]+	173.006518	136.9
[M-H]-	149.010024	129.4
[M+NH4]+	168.051123	150.8
[M+K]+	188.980458	134.5
[M+H-H2O]+	133.014560	124.3
[M+HCOO]-	195.015501	140.4
[M+CH3COO]-	209.031151	174.6
[M+Na-2H]-	170.991966	130.7
[M]+	150.01675142	132.6
[M]-	150.01784858	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe