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 183.6
[M+Na]+ 376.13418 187.5
[M-H]- 352.13768 190.0
[M+NH4]+ 371.17878 196.4
[M+K]+ 392.10812 185.9
[M+H-H2O]+ 336.14222 176.2
[M+HCOO]- 398.14316 193.6
[M+CH3COO]- 412.15881 191.8
[M+Na-2H]- 374.11963 185.1
[M]+ 353.14441 179.8
[M]- 353.14551 179.8
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.