CID 978766

299163-46-5

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 187.2
[M+Na]+ 452.04028 198.9
[M-H]- 428.04378 192.6
[M+NH4]+ 447.08488 199.6
[M+K]+ 468.01422 183.4
[M+H-H2O]+ 412.04832 178.6
[M+HCOO]- 474.04926 197.9
[M+CH3COO]- 488.06491 196.4
[M+Na-2H]- 450.02573 188.9
[M]+ 429.05051 199.5
[M]- 429.05161 199.5
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.