CID 4593430

311332-79-3

Structural Information

Molecular Formula
C24H22N4O5
SMILES
COC1=C(C=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N)OC
InChI
InChI=1S/C24H22N4O5/c1-32-20-10-9-14(11-21(20)33-2)22-17(13-25)24(26)27(18-7-4-8-19(29)23(18)22)15-5-3-6-16(12-15)28(30)31/h3,5-6,9-12,22H,4,7-8,26H2,1-2H3
InChIKey
IRUUGEXTSZNRQY-UHFFFAOYSA-N
Compound name
2-amino-4-(3,4-dimethoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.15903 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.16631 214.0
[M+Na]+ 469.14825 221.2
[M-H]- 445.15175 219.7
[M+NH4]+ 464.19285 219.4
[M+K]+ 485.12219 210.1
[M+H-H2O]+ 429.15629 200.6
[M+HCOO]- 491.15723 227.7
[M+CH3COO]- 505.17288 238.6
[M+Na-2H]- 467.13370 213.9
[M]+ 446.15848 206.4
[M]- 446.15958 206.4
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.