CID 1613012

355421-46-4

Structural Information

Molecular Formula
C25H16Br2N2O5
SMILES
CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=C(C=C4)Br)[N+](=O)[O-]
InChI
InChI=1S/C25H16Br2N2O5/c1-14-2-3-16(10-23(14)29(32)33)24(30)13-34-25(31)20-12-22(15-4-6-17(26)7-5-15)28-21-9-8-18(27)11-19(20)21/h2-12H,13H2,1H3
InChIKey
RYGNTVJCTGUWFW-UHFFFAOYSA-N
Compound name
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.9426 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.94988 211.0
[M+Na]+ 604.93182 216.7
[M-H]- 580.93532 221.0
[M+NH4]+ 599.97642 218.6
[M+K]+ 620.90576 199.9
[M+H-H2O]+ 564.93986 218.1
[M+HCOO]- 626.94080 222.7
[M+CH3COO]- 640.95645 240.1
[M+Na-2H]- 602.91727 213.4
[M]+ 581.94205 246.1
[M]- 581.94315 246.1
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.