CID 22329

2-methyl-1,3-dithiane

Structural Information

Molecular Formula

C₅H₁₀S₂

SMILES

CC1SCCCS1

InChI

InChI=1S/C5H10S2/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3

InChIKey

KXROTPXCYDXGSC-UHFFFAOYSA-N

Compound name

2-methyl-1,3-dithiane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1608
Patents: 134.0224 Da
Monoisotopic Mass: 2.2
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]+	135.02968	122.4
[M+Na]+	157.01162	128.8
[M-H]-	133.01512	125.5
[M+NH4]+	152.05622	144.8
[M+K]+	172.98556	126.4
[M+H-H2O]+	117.01966	117.6
[M+HCOO]-	179.02060	132.9
[M+CH3COO]-	193.03625	169.6
[M+Na-2H]-	154.99707	123.9
[M]+	134.02185	119.8
[M]-	134.02295	119.8

Literature stripe

literature stripe

Patent stripe

patents stripe