CID 46196517

Encenicline

Structural Information

Molecular Formula
C16H17ClN2OS
SMILES
C1CN2CCC1[C@H](C2)NC(=O)C3=CC4=C(S3)C(=CC=C4)Cl
InChI
InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1
InChIKey
SSRDSYXGYPJKRR-ZDUSSCGKSA-N
Compound name
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloro-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

15
References

1122
Patents

320.075 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.08228 164.3
[M+Na]+ 343.06422 170.6
[M-H]- 319.06772 163.9
[M+NH4]+ 338.10882 185.8
[M+K]+ 359.03816 165.6
[M+H-H2O]+ 303.07226 160.0
[M+HCOO]- 365.07320 167.7
[M+CH3COO]- 379.08885 173.7
[M+Na-2H]- 341.04967 171.9
[M]+ 320.07445 170.4
[M]- 320.07555 170.4
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

patents stripe