CID 44123

Dibenzo(b,f)thiepin-10(11h)-one, 8-chloro-11-(2-(dimethylamino)ethyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₈H₁₈ClNOS

SMILES

CN(C)CCC1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl

InChI

InChI=1S/C18H18ClNOS/c1-20(2)10-9-14-13-5-3-4-6-16(13)22-17-8-7-12(19)11-15(17)18(14)21/h3-8,11,14H,9-10H2,1-2H3

InChIKey

IRFQRDLWLHIJJN-UHFFFAOYSA-N

Compound name

3-chloro-6-[2-(dimethylamino)ethyl]-6H-benzo[b][1]benzothiepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.07977 Da
Monoisotopic Mass: 4.5
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]+	332.087046	173.2
[M+Na]+	354.068988	181.4
[M-H]-	330.072494	180.8
[M+NH4]+	349.113593	190.7
[M+K]+	370.042928	180.4
[M+H-H2O]+	314.077030	168.4
[M+HCOO]-	376.077971	185.1
[M+CH3COO]-	390.093621	184.4
[M+Na-2H]-	352.054436	175.7
[M]+	331.07922142	176.3
[M]-	331.08031858	176.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.