CID 27883

1,3-dithiane, 2-methyl-, 1-oxide

Structural Information

Molecular Formula

C₅H₁₀OS₂

SMILES

CC1SCCCS1=O

InChI

InChI=1S/C5H10OS2/c1-5-7-3-2-4-8(5)6/h5H,2-4H2,1H3

InChIKey

CZILJPDWGUDUME-UHFFFAOYSA-N

Compound name

2-methyl-1,3-dithiane 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 150.0173 Da
Monoisotopic Mass: 0.5
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]+	151.02458	125.5
[M+Na]+	173.00652	132.7
[M-H]-	149.01002	128.8
[M+NH4]+	168.05112	147.3
[M+K]+	188.98046	130.1
[M+H-H2O]+	133.01456	120.7
[M+HCOO]-	195.01550	136.3
[M+CH3COO]-	209.03115	171.7
[M+Na-2H]-	170.99197	126.4
[M]+	150.01675	123.9
[M]-	150.01785	123.9

Literature stripe

literature stripe

Patent stripe

patents stripe