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: 1
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]+	173.110696	138.4
[M+Na]+	195.092638	144.3
[M-H]-	171.096144	137.1
[M+NH4]+	190.137243	156.1
[M+K]+	211.066578	140.8
[M+H-H2O]+	155.100680	131.8
[M+HCOO]-	217.101621	149.8
[M+CH3COO]-	231.117271	176.3
[M+Na-2H]-	193.078086	139.5
[M]+	172.10287142	134.7
[M]-	172.10396858	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe