CID 4147595

354796-72-8

Structural Information

Molecular Formula
C23H20N4O3
SMILES
CC1=CC=C(C=C1)N2C3=C(C(C(=C2N)C#N)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)CCC3
InChI
InChI=1S/C23H20N4O3/c1-14-5-9-16(10-6-14)26-19-3-2-4-20(28)22(19)21(18(13-24)23(26)25)15-7-11-17(12-8-15)27(29)30/h5-12,21H,2-4,25H2,1H3
InChIKey
RQHSIWBVQBVLSX-UHFFFAOYSA-N
Compound name
2-amino-1-(4-methylphenyl)-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.15353 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16081 205.5
[M+Na]+ 423.14275 213.2
[M-H]- 399.14625 211.1
[M+NH4]+ 418.18735 212.7
[M+K]+ 439.11669 200.4
[M+H-H2O]+ 383.15079 192.5
[M+HCOO]- 445.15173 219.4
[M+CH3COO]- 459.16738 230.8
[M+Na-2H]- 421.12820 205.8
[M]+ 400.15298 195.0
[M]- 400.15408 195.0
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.