CID 4355794

311318-18-0

Structural Information

Molecular Formula
C22H17ClN4O3
SMILES
C1CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CC=C(C=C4)Cl)C(=O)C1
InChI
InChI=1S/C22H17ClN4O3/c23-14-9-7-13(8-10-14)20-17(12-24)22(25)26(18-5-2-6-19(28)21(18)20)15-3-1-4-16(11-15)27(29)30/h1,3-4,7-11,20H,2,5-6,25H2
InChIKey
COMKBWWFRCFRIJ-UHFFFAOYSA-N
Compound name
2-amino-4-(4-chlorophenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

420.0989 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10618 208.9
[M+Na]+ 443.08812 217.6
[M-H]- 419.09162 214.3
[M+NH4]+ 438.13272 216.2
[M+K]+ 459.06206 203.9
[M+H-H2O]+ 403.09616 196.8
[M+HCOO]- 465.09710 219.1
[M+CH3COO]- 479.11275 231.2
[M+Na-2H]- 441.07357 209.1
[M]+ 420.09835 200.5
[M]- 420.09945 200.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.