CID 115070844

4-[(methylsulfanyl)methyl]azepane hydrochloride

Structural Information

Molecular Formula

SMILES

CSCC1CCCNCC1

InChI

InChI=1S/C8H17NS/c1-10-7-8-3-2-5-9-6-4-8/h8-9H,2-7H2,1H3

InChIKey

AEHGZQJTQOUCRS-UHFFFAOYSA-N

Compound name

4-(methylsulfanylmethyl)azepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 159.10817 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]+	160.115446	132.4
[M+Na]+	182.097388	134.4
[M-H]-	158.100894	133.2
[M+NH4]+	177.141993	149.9
[M+K]+	198.071328	136.3
[M+H-H2O]+	142.105430	126.3
[M+HCOO]-	204.106371	144.2
[M+CH3COO]-	218.122021	175.7
[M+Na-2H]-	180.082836	133.7
[M]+	159.10762142	125.2
[M]-	159.10871858	125.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe