CID 978766

N-(4-bromophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide

Structural Information

Molecular Formula
C20H20BrN3OS
SMILES
CCC1=NC(=C(C2=C1CCCC2)C#N)SCC(=O)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C20H20BrN3OS/c1-2-18-16-6-4-3-5-15(16)17(11-22)20(24-18)26-12-19(25)23-14-9-7-13(21)8-10-14/h7-10H,2-6,12H2,1H3,(H,23,25)
InChIKey
HKSSNFZEPQVTHM-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.05106 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.05834 178.4
[M+Na]+ 452.04028 182.2
[M+NH4]+ 447.08488 180.3
[M+K]+ 468.01422 176.2
[M-H]- 428.04378 175.1
[M+Na-2H]- 450.02573 179.9
[M]+ 429.05051 176.7
[M]- 429.05161 176.7
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.