CID 474859

4-(1-methyl-4-piperidyl)-4h,3ah-benzo[f]pyrrolidino[2,1-c]1,4-thiazaperhydroepin-10-one

Structural Information

Molecular Formula
C18H24N2OS
SMILES
CN1CCC(CC1)C2C3CCCN3C(=O)C4=CC=CC=C4S2
InChI
InChI=1S/C18H24N2OS/c1-19-11-8-13(9-12-19)17-15-6-4-10-20(15)18(21)14-5-2-3-7-16(14)22-17/h2-3,5,7,13,15,17H,4,6,8-12H2,1H3
InChIKey
YVNJXCXSTWDMRZ-UHFFFAOYSA-N
Compound name
6-(1-methylpiperidin-4-yl)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.16095 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16823 176.6
[M+Na]+ 339.15017 181.0
[M-H]- 315.15367 182.1
[M+NH4]+ 334.19477 191.6
[M+K]+ 355.12411 178.9
[M+H-H2O]+ 299.15821 168.9
[M+HCOO]- 361.15915 184.2
[M+CH3COO]- 375.17480 184.9
[M+Na-2H]- 337.13562 173.7
[M]+ 316.16040 169.7
[M]- 316.16150 169.7
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.