CID 3705319

311318-12-4

Structural Information

Molecular Formula
C24H21N5O5
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)[N+](=O)[O-])N)C#N)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)C1)C
InChI
InChI=1S/C24H21N5O5/c1-24(2)11-19-22(20(30)12-24)21(14-4-3-5-17(10-14)29(33)34)18(13-25)23(26)27(19)15-6-8-16(9-7-15)28(31)32/h3-10,21H,11-12,26H2,1-2H3
InChIKey
GXHMLNCEYAKKKJ-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(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

459.15427 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.16155 210.8
[M+Na]+ 482.14349 224.1
[M+NH4]+ 477.18809 214.3
[M+K]+ 498.11743 216.6
[M-H]- 458.14699 211.3
[M+Na-2H]- 480.12894 214.2
[M]+ 459.15372 212.0
[M]- 459.15482 212.0
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.