CID 4598822

2-amino-4-(4-bromophenyl)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C23H20Br2N4O
SMILES
CC1(CC2=C(C(C(=C(N2C3=NC=C(C=C3)Br)N)C#N)C4=CC=C(C=C4)Br)C(=O)C1)C
InChI
InChI=1S/C23H20Br2N4O/c1-23(2)9-17-21(18(30)10-23)20(13-3-5-14(24)6-4-13)16(11-26)22(27)29(17)19-8-7-15(25)12-28-19/h3-8,12,20H,9-10,27H2,1-2H3
InChIKey
BCJFSJYJJBFPLI-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-1-(5-bromopyridin-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.00037 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.00765 195.4
[M+Na]+ 548.98959 192.6
[M+NH4]+ 544.03419 195.7
[M+K]+ 564.96353 193.5
[M-H]- 524.99309 194.3
[M+Na-2H]- 546.97504 195.5
[M]+ 525.99982 193.5
[M]- 526.00092 193.5
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.