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 188.1
[M+Na]+ 548.98959 199.5
[M-H]- 524.99309 193.1
[M+NH4]+ 544.03419 198.0
[M+K]+ 564.96353 181.0
[M+H-H2O]+ 508.99763 187.1
[M+HCOO]- 570.99857 198.9
[M+CH3COO]- 585.01422 196.3
[M+Na-2H]- 546.97504 189.5
[M]+ 525.99982 212.3
[M]- 526.00092 212.3
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.