CID 2688

75450-34-9

Structural Information

Molecular Formula

C₁₅H₁₁Cl₂NOS

SMILES

C1C(=O)NC2=C(C=C(C=C2)Cl)C(S1)C3=CC=CC=C3Cl

InChI

InChI=1S/C15H11Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,15H,8H2,(H,18,19)

InChIKey

KQEPIRKXSUIUTH-UHFFFAOYSA-N

Compound name

7-chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 114
References: 600
Patents: 322.99384 Da
Monoisotopic Mass: 4.3
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]+	324.00112	166.7
[M+Na]+	345.98306	181.0
[M+NH4]+	341.02766	175.8
[M+K]+	361.95700	171.4
[M-H]-	321.98656	171.0
[M+Na-2H]-	343.96851	174.0
[M]+	322.99329	171.2
[M]-	322.99439	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe