CID 5020237

N-(5-bromo-2-pyridinyl)-4-{4-chloro-3-nitrophenyl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide

Structural Information

Molecular Formula
C24H22BrClN4O4
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C24H22BrClN4O4/c1-12-20(23(32)29-19-7-5-14(25)11-27-19)21(13-4-6-15(26)17(8-13)30(33)34)22-16(28-12)9-24(2,3)10-18(22)31/h4-8,11,21,28H,9-10H2,1-3H3,(H,27,29,32)
InChIKey
JDVIMBPMMNLEFY-UHFFFAOYSA-N
Compound name
N-(5-bromo-2-pyridinyl)-4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.0513 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.05858 216.6
[M+Na]+ 567.04052 224.6
[M-H]- 543.04402 224.8
[M+NH4]+ 562.08512 224.7
[M+K]+ 583.01446 207.0
[M+H-H2O]+ 527.04856 216.8
[M+HCOO]- 589.04950 224.7
[M+CH3COO]- 603.06515 237.7
[M+Na-2H]- 565.02597 219.4
[M]+ 544.05075 233.8
[M]- 544.05185 233.8
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.