CID 4419587

355420-83-6

Structural Information

Molecular Formula
C25H17BrN2O6
SMILES
COC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)OCC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H17BrN2O6/c1-33-19-9-4-15(5-10-19)23-13-21(20-12-17(26)6-11-22(20)27-23)25(30)34-14-24(29)16-2-7-18(8-3-16)28(31)32/h2-13H,14H2,1H3
InChIKey
QBUNTERTLIYIGY-UHFFFAOYSA-N
Compound name
[2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.027 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.03428 215.2
[M+Na]+ 543.01622 221.6
[M-H]- 519.01972 225.8
[M+NH4]+ 538.06082 222.5
[M+K]+ 558.99016 207.3
[M+H-H2O]+ 503.02426 213.7
[M+HCOO]- 565.02520 231.8
[M+CH3COO]- 579.04085 232.9
[M+Na-2H]- 541.00167 219.2
[M]+ 520.02645 235.8
[M]- 520.02755 235.8
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.