CID 2063974

355421-49-7

Structural Information

Molecular Formula
C25H16BrClN2O5
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)OCC(=O)C4=CC(=C(C=C4)Cl)[N+](=O)[O-]
InChI
InChI=1S/C25H16BrClN2O5/c1-14-2-4-15(5-3-14)22-12-19(18-11-17(26)7-9-21(18)28-22)25(31)34-13-24(30)16-6-8-20(27)23(10-16)29(32)33/h2-12H,13H2,1H3
InChIKey
NLNJHMBQCFGZFC-UHFFFAOYSA-N
Compound name
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.9931 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.00038 217.9
[M+Na]+ 560.98232 226.3
[M-H]- 536.98582 228.7
[M+NH4]+ 556.02692 225.9
[M+K]+ 576.95626 210.2
[M+H-H2O]+ 520.99036 217.6
[M+HCOO]- 582.99130 230.3
[M+CH3COO]- 597.00695 235.2
[M+Na-2H]- 558.96777 220.8
[M]+ 537.99255 240.3
[M]- 537.99365 240.3
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.