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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05800 159.4
[M+Na]+ 307.03994 171.5
[M+NH4]+ 302.08454 168.0
[M+K]+ 323.01388 163.9
[M-H]- 283.04344 162.4
[M+Na-2H]- 305.02539 165.1
[M]+ 284.05017 162.6
[M]- 284.05127 162.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.