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]+ 521.034276 215.2
[M+Na]+ 543.016218 221.6
[M-H]- 519.019724 225.8
[M+NH4]+ 538.060823 222.5
[M+K]+ 558.990158 207.3
[M+H-H2O]+ 503.024260 213.7
[M+HCOO]- 565.025201 231.8
[M+CH3COO]- 579.040851 232.9
[M+Na-2H]- 541.001666 219.2
[M]+ 520.02645142 235.8
[M]- 520.02754858 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.