CID 44133

2-chloro-n,n-dimethyldibenzo(b,f)thiepin-10-ethanamine hydrochloride

Structural Information

Molecular Formula

C₁₈H₁₈ClNS

SMILES

CN(C)CCC1=CC2=C(C=CC(=C2)Cl)SC3=CC=CC=C31

InChI

InChI=1S/C18H18ClNS/c1-20(2)10-9-13-11-14-12-15(19)7-8-17(14)21-18-6-4-3-5-16(13)18/h3-8,11-12H,9-10H2,1-2H3

InChIKey

UENAMFGFTZTLNQ-UHFFFAOYSA-N

Compound name

2-(3-chlorobenzo[b][1]benzothiepin-6-yl)-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.08484 Da
Monoisotopic Mass: 5.0
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]+	316.092116	169.9
[M+Na]+	338.074058	178.2
[M-H]-	314.077564	177.5
[M+NH4]+	333.118663	188.0
[M+K]+	354.047998	176.9
[M+H-H2O]+	298.082100	165.1
[M+HCOO]-	360.083041	182.9
[M+CH3COO]-	374.098691	181.4
[M+Na-2H]-	336.059506	173.8
[M]+	315.08429142	173.2
[M]-	315.08538858	173.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.