CID 1049240

Dibenzo(b,f)thiepin-10(11h)-one, 6-(2-(1-piperidinyl)ethoxy)-, hydrochloride, hydrate (2:2:1)

Structural Information

Molecular Formula
C21H23NO2S
SMILES
C1CCN(CC1)CCOC2=CC=CC3=C2SC4=CC=CC=C4CC3=O
InChI
InChI=1S/C21H23NO2S/c23-18-15-16-7-2-3-10-20(16)25-21-17(18)8-6-9-19(21)24-14-13-22-11-4-1-5-12-22/h2-3,6-10H,1,4-5,11-15H2
InChIKey
KQKIJSXRQLKDCH-UHFFFAOYSA-N
Compound name
1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.14496 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.15224 183.1
[M+Na]+ 376.13418 194.9
[M+NH4]+ 371.17878 191.8
[M+K]+ 392.10812 185.2
[M-H]- 352.13768 188.0
[M+Na-2H]- 374.11963 189.0
[M]+ 353.14441 186.7
[M]- 353.14551 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.