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 160.4
[M+Na]+ 307.03994 167.5
[M-H]- 283.04344 167.1
[M+NH4]+ 302.08454 177.8
[M+K]+ 323.01388 168.1
[M+H-H2O]+ 267.04798 156.2
[M+HCOO]- 329.04892 175.3
[M+CH3COO]- 343.06457 172.0
[M+Na-2H]- 305.02539 164.2
[M]+ 284.05017 161.3
[M]- 284.05127 161.3
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.