CID 3624862

311318-24-8

Structural Information

Molecular Formula
C24H21N5O5
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC(=CC=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(14-5-3-7-16(9-14)28(31)32)18(13-25)23(26)27(19)15-6-4-8-17(10-15)29(33)34/h3-10,21H,11-12,26H2,1-2H3
InChIKey
ROKVOYRPRIUAGR-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-1,4-bis(3-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 221.8
[M+Na]+ 482.14349 227.6
[M-H]- 458.14699 227.0
[M+NH4]+ 477.18809 227.0
[M+K]+ 498.11743 212.3
[M+H-H2O]+ 442.15153 212.6
[M+HCOO]- 504.15247 235.0
[M+CH3COO]- 518.16812 235.0
[M+Na-2H]- 480.12894 223.8
[M]+ 459.15372 210.7
[M]- 459.15482 210.7
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.