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 211.3
[M+Na]+ 624.87722 218.3
[M-H]- 600.88072 221.4
[M+NH4]+ 619.92182 219.2
[M+K]+ 640.85116 200.6
[M+H-H2O]+ 584.88526 219.2
[M+HCOO]- 646.88620 219.9
[M+CH3COO]- 660.90185 240.5
[M+Na-2H]- 622.86267 214.0
[M]+ 601.88745 248.3
[M]- 601.88855 248.3
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.