CID 3000716

39148-51-1

Structural Information

Molecular Formula

C₈H₁₆N₂S

SMILES

CCCCN1CCCNC1=S

InChI

InChI=1S/C8H16N2S/c1-2-3-6-10-7-4-5-9-8(10)11/h2-7H2,1H3,(H,9,11)

InChIKey

CUPVPSOUKBSAHR-UHFFFAOYSA-N

Compound name

1-butyl-1,3-diazinane-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 172.10342 Da
Monoisotopic Mass: 1.5
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]+	173.11070	138.4
[M+Na]+	195.09264	144.3
[M-H]-	171.09614	137.1
[M+NH4]+	190.13724	156.1
[M+K]+	211.06658	140.8
[M+H-H2O]+	155.10068	131.8
[M+HCOO]-	217.10162	149.8
[M+CH3COO]-	231.11727	176.3
[M+Na-2H]-	193.07809	139.5
[M]+	172.10287	134.7
[M]-	172.10397	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe