CID 3749075

355421-50-0

Structural Information

Molecular Formula
C24H13Br2ClN2O5
SMILES
C1=CC(=CC=C1C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)OCC(=O)C4=CC(=C(C=C4)Cl)[N+](=O)[O-])Br
InChI
InChI=1S/C24H13Br2ClN2O5/c25-15-4-1-13(2-5-15)21-11-18(17-10-16(26)6-8-20(17)28-21)24(31)34-12-23(30)14-3-7-19(27)22(9-14)29(32)33/h1-11H,12H2
InChIKey
ZHMYSAAAAYYQTF-UHFFFAOYSA-N
Compound name
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.888 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.89528 205.8
[M+Na]+ 624.87722 203.2
[M+NH4]+ 619.92182 206.5
[M+K]+ 640.85116 208.8
[M-H]- 600.88072 209.0
[M+Na-2H]- 622.86267 207.1
[M]+ 601.88745 205.6
[M]- 601.88855 205.6
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.