CID 12998415

2-chlorodibenzo[b,f][1,4]thiazepin-11(10h)-one

Structural Information

Molecular Formula

C₁₃H₈ClNOS

SMILES

C1=CC=C2C(=C1)NC(=O)C3=C(S2)C=CC(=C3)Cl

InChI

InChI=1S/C13H8ClNOS/c14-8-5-6-11-9(7-8)13(16)15-10-3-1-2-4-12(10)17-11/h1-7H,(H,15,16)

InChIKey

UHOLKGDSZJQEEB-UHFFFAOYSA-N

Compound name

8-chloro-5H-benzo[b][1,4]benzothiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 261.00153 Da
Monoisotopic Mass: 3.5
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]+	262.008806	151.5
[M+Na]+	283.990748	161.5
[M-H]-	259.994254	155.7
[M+NH4]+	279.035353	169.2
[M+K]+	299.964688	159.2
[M+H-H2O]+	243.998790	147.0
[M+HCOO]-	305.999731	161.2
[M+CH3COO]-	320.015381	163.2
[M+Na-2H]-	281.976196	156.8
[M]+	261.00098142	150.8
[M]-	261.00207858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe