CID 3650655

311318-11-3

Structural Information

Molecular Formula
C24H21BrN4O3
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Br)N)C#N)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)C1)C
InChI
InChI=1S/C24H21BrN4O3/c1-24(2)11-19-22(20(30)12-24)21(14-3-7-17(8-4-14)29(31)32)18(13-26)23(27)28(19)16-9-5-15(25)6-10-16/h3-10,21H,11-12,27H2,1-2H3
InChIKey
UEDNRBMCPYXMPT-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.0797 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.08698 217.2
[M+Na]+ 515.06892 228.0
[M-H]- 491.07242 223.9
[M+NH4]+ 510.11352 226.5
[M+K]+ 531.04286 208.5
[M+H-H2O]+ 475.07696 210.0
[M+HCOO]- 537.07790 230.7
[M+CH3COO]- 551.09355 239.7
[M+Na-2H]- 513.05437 218.1
[M]+ 492.07915 225.2
[M]- 492.08025 225.2
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.