CID 35870

6-hydroxydibenzo(b,e)thiepin-11(6h)-one acetate

Structural Information

Molecular Formula

C₁₆H₁₂O₃S

SMILES

CC(=O)OC1C2=CC=CC=C2C(=O)C3=CC=CC=C3S1

InChI

InChI=1S/C16H12O3S/c1-10(17)19-16-12-7-3-2-6-11(12)15(18)13-8-4-5-9-14(13)20-16/h2-9,16H,1H3

InChIKey

OCBVOCHRPOKVBT-UHFFFAOYSA-N

Compound name

(11-oxo-6H-benzo[c][1]benzothiepin-6-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 284.05072 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]+	285.057996	160.4
[M+Na]+	307.039938	167.5
[M-H]-	283.043444	167.1
[M+NH4]+	302.084543	177.8
[M+K]+	323.013878	168.1
[M+H-H2O]+	267.047980	156.2
[M+HCOO]-	329.048921	175.3
[M+CH3COO]-	343.064571	172.0
[M+Na-2H]-	305.025386	164.2
[M]+	284.05017142	161.3
[M]-	284.05126858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.