CID 12518

94944-51-1

Structural Information

Molecular Formula

C₆H₁₃NS₂

SMILES

CC1NC(SC(S1)C)C

InChI

InChI=1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3

InChIKey

FBMVFHKKLDGLJA-UHFFFAOYSA-N

Compound name

2,4,6-trimethyl-1,3,5-dithiazinane

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 276
Patents: 163.04893 Da
Monoisotopic Mass: 2.5
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]+	164.05621	129.7
[M+Na]+	186.03815	136.9
[M-H]-	162.04165	130.2
[M+NH4]+	181.08275	149.4
[M+K]+	202.01209	133.1
[M+H-H2O]+	146.04619	124.6
[M+HCOO]-	208.04713	137.0
[M+CH3COO]-	222.06278	174.6
[M+Na-2H]-	184.02360	128.9
[M]+	163.04838	126.7
[M]-	163.04948	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe