CID 30708

3,4-dihydro-4-(piperidinomethyl)-1-benzothiepin-5(2h)-one hydrochloride

Structural Information

Molecular Formula
C16H21NOS
SMILES
C1CCN(CC1)CC2CCSC3=CC=CC=C3C2=O
InChI
InChI=1S/C16H21NOS/c18-16-13(12-17-9-4-1-5-10-17)8-11-19-15-7-3-2-6-14(15)16/h2-3,6-7,13H,1,4-5,8-12H2
InChIKey
SQIQVRAJVNQCON-UHFFFAOYSA-N
Compound name
4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzothiepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1344 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.14168 163.9
[M+Na]+ 298.12362 174.1
[M+NH4]+ 293.16822 172.8
[M+K]+ 314.09756 165.7
[M-H]- 274.12712 168.1
[M+Na-2H]- 296.10907 169.5
[M]+ 275.13385 167.0
[M]- 275.13495 167.0
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.