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 163.4
[M+Na]+ 298.12362 166.0
[M-H]- 274.12712 168.8
[M+NH4]+ 293.16822 178.1
[M+K]+ 314.09756 165.6
[M+H-H2O]+ 258.13166 156.3
[M+HCOO]- 320.13260 173.6
[M+CH3COO]- 334.14825 172.3
[M+Na-2H]- 296.10907 163.8
[M]+ 275.13385 156.1
[M]- 275.13495 156.1
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

patents stripe