CID 1907760

355421-47-5

Structural Information

Molecular Formula
C25H16BrClN2O5
SMILES
CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=C(C=C4)Cl)[N+](=O)[O-]
InChI
InChI=1S/C25H16BrClN2O5/c1-14-2-3-16(10-23(14)29(32)33)24(30)13-34-25(31)20-12-22(15-4-7-18(27)8-5-15)28-21-9-6-17(26)11-19(20)21/h2-12H,13H2,1H3
InChIKey
NRYDBXWTCSIPQJ-UHFFFAOYSA-N
Compound name
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-(4-chlorophenyl)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 212.1
[M+Na]+ 560.98232 219.8
[M+NH4]+ 556.02692 215.2
[M+K]+ 576.95626 219.4
[M-H]- 536.98582 217.0
[M+Na-2H]- 558.96777 216.9
[M]+ 537.99255 213.8
[M]- 537.99365 213.8
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.