CID 54679203

Enolicam

Structural Information

Molecular Formula

C₁₇H₁₂Cl₃NO₄S

SMILES

C1CS(=O)(=O)C2=C(C=C(C=C2)Cl)C(=C1C(=O)NC3=CC(=C(C=C3)Cl)Cl)O

InChI

InChI=1S/C17H12Cl3NO4S/c18-9-1-4-15-12(7-9)16(22)11(5-6-26(15,24)25)17(23)21-10-2-3-13(19)14(20)8-10/h1-4,7-8,22H,5-6H2,(H,21,23)

InChIKey

ANOGOQXCGBMIJV-UHFFFAOYSA-N

Compound name

7-chloro-N-(3,4-dichlorophenyl)-5-hydroxy-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 3340
Patents: 430.95526 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]+	431.962536	184.7
[M+Na]+	453.944478	195.9
[M-H]-	429.947984	191.1
[M+NH4]+	448.989083	198.6
[M+K]+	469.918418	194.7
[M+H-H2O]+	413.952520	180.7
[M+HCOO]-	475.953461	187.4
[M+CH3COO]-	489.969111	194.4
[M+Na-2H]-	451.929926	185.9
[M]+	430.95471142	188.0
[M]-	430.95580858	188.0

Literature stripe

literature stripe

Patent stripe

patents stripe