CID 4160910

444933-65-7

Structural Information

Molecular Formula
C29H23ClN4O3
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N2C3=C(C(C(=C2N)C#N)C4=CC(=CC=C4)Cl)C(=O)CC(C3)C5=CC=CC=C5
InChI
InChI=1S/C29H23ClN4O3/c1-17-10-11-22(34(36)37)15-24(17)33-25-13-20(18-6-3-2-4-7-18)14-26(35)28(25)27(23(16-31)29(33)32)19-8-5-9-21(30)12-19/h2-12,15,20,27H,13-14,32H2,1H3
InChIKey
HOAKQWJHPHMEJG-UHFFFAOYSA-N
Compound name
2-amino-4-(3-chlorophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.14587 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.15315 237.2
[M+Na]+ 533.13509 245.3
[M-H]- 509.13859 244.3
[M+NH4]+ 528.17969 240.6
[M+K]+ 549.10903 229.8
[M+H-H2O]+ 493.14313 222.9
[M+HCOO]- 555.14407 245.6
[M+CH3COO]- 569.15972 248.2
[M+Na-2H]- 531.12054 234.4
[M]+ 510.14532 228.9
[M]- 510.14642 228.9
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.