CID 234909

42416-23-9

Structural Information

Molecular Formula

C₉H₁₂ClNS

SMILES

C1=CC=C(C(=C1)CSCCN)Cl

InChI

InChI=1S/C9H12ClNS/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4H,5-7,11H2

InChIKey

CEOBXCFVZOZDFM-UHFFFAOYSA-N

Compound name

2-[(2-chlorophenyl)methylsulfanyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 201.0379 Da
Monoisotopic Mass: 2.0
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]+	202.04518	140.8
[M+Na]+	224.02712	153.7
[M+NH4]+	219.07172	150.9
[M+K]+	240.00106	143.6
[M-H]-	200.03062	144.5
[M+Na-2H]-	222.01257	147.7
[M]+	201.03735	144.5
[M]-	201.03845	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe