CID 3481560

311765-31-8

Structural Information

Molecular Formula
C21H16Br2N4O
SMILES
C1CC2=C(C(C(=C(N2C3=NC=C(C=C3)Br)N)C#N)C4=CC=C(C=C4)Br)C(=O)C1
InChI
InChI=1S/C21H16Br2N4O/c22-13-6-4-12(5-7-13)19-15(10-24)21(25)27(18-9-8-14(23)11-26-18)16-2-1-3-17(28)20(16)19/h4-9,11,19H,1-3,25H2
InChIKey
FVPFGUSEZQFDDI-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-1-(5-bromopyridin-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.9691 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.97638 182.3
[M+Na]+ 520.95832 192.8
[M-H]- 496.96182 186.8
[M+NH4]+ 516.00292 191.2
[M+K]+ 536.93226 174.6
[M+H-H2O]+ 480.96636 181.0
[M+HCOO]- 542.96730 193.4
[M+CH3COO]- 556.98295 190.4
[M+Na-2H]- 518.94377 184.0
[M]+ 497.96855 205.2
[M]- 497.96965 205.2
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.