CID 4560769

311328-90-2

Structural Information

Molecular Formula
C24H22N4O3
SMILES
CCC1=CC=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC(=CC=C4)[N+](=O)[O-])N)C#N
InChI
InChI=1S/C24H22N4O3/c1-2-15-9-11-16(12-10-15)22-19(14-25)24(26)27(20-7-4-8-21(29)23(20)22)17-5-3-6-18(13-17)28(30)31/h3,5-6,9-13,22H,2,4,7-8,26H2,1H3
InChIKey
WESMWQVMYHWYDF-UHFFFAOYSA-N
Compound name
2-amino-4-(4-ethylphenyl)-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

414.1692 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.176476 209.4
[M+Na]+ 437.158418 216.6
[M-H]- 413.161924 214.8
[M+NH4]+ 432.203023 216.0
[M+K]+ 453.132358 203.6
[M+H-H2O]+ 397.166460 196.1
[M+HCOO]- 459.167401 223.0
[M+CH3COO]- 473.183051 233.4
[M+Na-2H]- 435.143866 209.3
[M]+ 414.16865142 199.1
[M]- 414.16974858 199.1
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.