CID 3047919

Usaf a-25318

Structural Information

Molecular Formula

C₈H₁₆N₂S

SMILES

CN1CCC(=CC1)SCCN

InChI

InChI=1S/C8H16N2S/c1-10-5-2-8(3-6-10)11-7-4-9/h2H,3-7,9H2,1H3

InChIKey

MSBOOZSDLUKVDT-UHFFFAOYSA-N

Compound name

2-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)sulfanyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 172.10342 Da
Monoisotopic Mass: 0.2
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]+	173.110696	136.8
[M+Na]+	195.092638	142.9
[M-H]-	171.096144	138.1
[M+NH4]+	190.137243	156.0
[M+K]+	211.066578	140.1
[M+H-H2O]+	155.100680	130.2
[M+HCOO]-	217.101621	152.5
[M+CH3COO]-	231.117271	180.7
[M+Na-2H]-	193.078086	138.8
[M]+	172.10287142	134.7
[M]-	172.10396858	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.