CID 1926009

355421-45-3

Structural Information

Molecular Formula
C26H19BrN2O5
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)C)[N+](=O)[O-]
InChI
InChI=1S/C26H19BrN2O5/c1-15-3-6-17(7-4-15)23-13-21(20-12-19(27)9-10-22(20)28-23)26(31)34-14-25(30)18-8-5-16(2)24(11-18)29(32)33/h3-13H,14H2,1-2H3
InChIKey
FFZSUWLWMREBAP-UHFFFAOYSA-N
Compound name
[2-(4-methyl-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

518.0477 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.05498 217.7
[M+Na]+ 541.03692 224.8
[M-H]- 517.04042 228.6
[M+NH4]+ 536.08152 225.5
[M+K]+ 557.01086 209.7
[M+H-H2O]+ 501.04496 216.4
[M+HCOO]- 563.04590 233.9
[M+CH3COO]- 577.06155 234.7
[M+Na-2H]- 539.02237 220.3
[M]+ 518.04715 237.8
[M]- 518.04825 237.8
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.