CID 3079510

Dibenzo(b,f)thiepin-10(11h)-one, 6-(3-(1-piperidinyl)propoxy)-, hydrochloride

Structural Information

Molecular Formula
C22H25NO2S
SMILES
C1CCN(CC1)CCCOC2=CC=CC3=C2SC4=CC=CC=C4CC3=O
InChI
InChI=1S/C22H25NO2S/c24-19-16-17-8-2-3-11-21(17)26-22-18(19)9-6-10-20(22)25-15-7-14-23-12-4-1-5-13-23/h2-3,6,8-11H,1,4-5,7,12-16H2
InChIKey
PNQHYKSAIHGTMW-UHFFFAOYSA-N
Compound name
1-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.1606 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16788 187.8
[M+Na]+ 390.14982 191.2
[M-H]- 366.15332 193.9
[M+NH4]+ 385.19442 200.0
[M+K]+ 406.12376 189.4
[M+H-H2O]+ 350.15786 180.1
[M+HCOO]- 412.15880 197.5
[M+CH3COO]- 426.17445 195.5
[M+Na-2H]- 388.13527 188.7
[M]+ 367.16005 184.3
[M]- 367.16115 184.3
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.