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]+ 450.081156 202.8
[M+Na]+ 472.063098 214.8
[M-H]- 448.066604 209.6
[M+NH4]+ 467.107703 213.0
[M+K]+ 488.037038 198.7
[M+H-H2O]+ 432.071140 192.4
[M+HCOO]- 494.072081 216.5
[M+CH3COO]- 508.087731 211.1
[M+Na-2H]- 470.048546 202.8
[M]+ 449.07333142 211.7
[M]- 449.07442858 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.