CID 2063981

355421-85-1

Structural Information

Molecular Formula
C26H19Br2NO3
SMILES
CC1=CC(=C(C=C1)C)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=C(C=C4)Br
InChI
InChI=1S/C26H19Br2NO3/c1-15-3-4-16(2)20(11-15)25(30)14-32-26(31)22-13-24(17-5-7-18(27)8-6-17)29-23-10-9-19(28)12-21(22)23/h3-13H,14H2,1-2H3
InChIKey
TVRSEERKFMQZHY-UHFFFAOYSA-N
Compound name
[2-(2,5-dimethylphenyl)-2-oxoethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.97314 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.980416 202.5
[M+Na]+ 573.962358 210.5
[M-H]- 549.965864 212.8
[M+NH4]+ 569.006963 212.4
[M+K]+ 589.936298 196.2
[M+H-H2O]+ 533.970400 207.7
[M+HCOO]- 595.971341 213.7
[M+CH3COO]- 609.986991 212.1
[M+Na-2H]- 571.947806 203.6
[M]+ 550.97259142 238.2
[M]- 550.97368858 238.2
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.