CID 3690416

476483-68-8

Structural Information

Molecular Formula
C23H17BrN4O
SMILES
C1CC2=C(C(C(=C(N2C3=CC=CC=C3C#N)N)C#N)C4=CC(=CC=C4)Br)C(=O)C1
InChI
InChI=1S/C23H17BrN4O/c24-16-7-3-6-14(11-16)21-17(13-26)23(27)28(18-8-2-1-5-15(18)12-25)19-9-4-10-20(29)22(19)21/h1-3,5-8,11,21H,4,9-10,27H2
InChIKey
SZGWWZBREZIIJX-UHFFFAOYSA-N
Compound name
2-amino-4-(3-bromophenyl)-1-(2-cyanophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.05856 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.06584 199.2
[M+Na]+ 467.04778 211.5
[M-H]- 443.05128 202.8
[M+NH4]+ 462.09238 206.5
[M+K]+ 483.02172 195.5
[M+H-H2O]+ 427.05582 186.1
[M+HCOO]- 489.05676 208.9
[M+CH3COO]- 503.07241 204.0
[M+Na-2H]- 465.03323 197.3
[M]+ 444.05801 200.0
[M]- 444.05911 200.0
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.