CID 73741

Dibenzo[b,e]thiepin-11(6h)-one

Structural Information

Molecular Formula

C₁₄H₁₀OS

SMILES

C1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1

InChI

InChI=1S/C14H10OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2

InChIKey

JGJDEWXZEIHBNW-UHFFFAOYSA-N

Compound name

6H-benzo[c][1]benzothiepin-11-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 143
Patents: 226.04524 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]+	227.05252	145.1
[M+Na]+	249.03446	158.4
[M+NH4]+	244.07906	155.4
[M+K]+	265.00840	149.5
[M-H]-	225.03796	149.5
[M+Na-2H]-	247.01991	152.7
[M]+	226.04469	149.0
[M]-	226.04579	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe