CID 1907691

2-(3-nitrophenyl)-2-oxoethyl 2-(4-bromophenyl)-6-chloro-4-quinolinecarboxylate

Structural Information

Molecular Formula
C24H14BrClN2O5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)Br
InChI
InChI=1S/C24H14BrClN2O5/c25-16-6-4-14(5-7-16)22-12-20(19-11-17(26)8-9-21(19)27-22)24(30)33-13-23(29)15-2-1-3-18(10-15)28(31)32/h1-12H,13H2
InChIKey
WGEMZTSGZDKHHE-UHFFFAOYSA-N
Compound name
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.9775 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.98478 213.2
[M+Na]+ 546.96672 221.3
[M-H]- 522.97022 223.9
[M+NH4]+ 542.01132 221.5
[M+K]+ 562.94066 205.2
[M+H-H2O]+ 506.97476 213.1
[M+HCOO]- 568.97570 226.0
[M+CH3COO]- 582.99135 231.3
[M+Na-2H]- 544.95217 217.2
[M]+ 523.97695 235.0
[M]- 523.97805 235.0
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.