CID 2845059

351166-33-1

Structural Information

Molecular Formula
C23H20BrN3O2
SMILES
COC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)Br)N)C#N
InChI
InChI=1S/C23H20BrN3O2/c1-29-17-11-5-14(6-12-17)21-18(13-25)23(26)27(16-9-7-15(24)8-10-16)19-3-2-4-20(28)22(19)21/h5-12,21H,2-4,26H2,1H3
InChIKey
FTJQRZCJXHJPBF-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

449.07388 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08116 202.8
[M+Na]+ 472.06310 214.8
[M-H]- 448.06660 209.6
[M+NH4]+ 467.10770 213.0
[M+K]+ 488.03704 198.7
[M+H-H2O]+ 432.07114 192.4
[M+HCOO]- 494.07208 216.5
[M+CH3COO]- 508.08773 211.1
[M+Na-2H]- 470.04855 202.8
[M]+ 449.07333 211.7
[M]- 449.07443 211.7
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.