CID 4536415

311334-25-5

Structural Information

Molecular Formula
C22H18N4O3
SMILES
C1CC2=C(C(C(=C(N2C3=CC(=CC=C3)[N+](=O)[O-])N)C#N)C4=CC=CC=C4)C(=O)C1
InChI
InChI=1S/C22H18N4O3/c23-13-17-20(14-6-2-1-3-7-14)21-18(10-5-11-19(21)27)25(22(17)24)15-8-4-9-16(12-15)26(28)29/h1-4,6-9,12,20H,5,10-11,24H2
InChIKey
ATHNKHRIOIAATR-UHFFFAOYSA-N
Compound name
2-amino-1-(3-nitrophenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13788 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14516 200.8
[M+Na]+ 409.12710 208.1
[M-H]- 385.13060 206.2
[M+NH4]+ 404.17170 208.2
[M+K]+ 425.10104 195.3
[M+H-H2O]+ 369.13514 187.7
[M+HCOO]- 431.13608 215.0
[M+CH3COO]- 445.15173 227.0
[M+Na-2H]- 407.11255 202.2
[M]+ 386.13733 189.6
[M]- 386.13843 189.6
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.