CID 1929925

355421-83-9

Structural Information

Molecular Formula
C26H19BrClNO3
SMILES
CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C26H19BrClNO3/c1-15-3-4-18(11-16(15)2)25(30)14-32-26(31)22-13-24(17-5-8-20(28)9-6-17)29-23-10-7-19(27)12-21(22)23/h3-13H,14H2,1-2H3
InChIKey
AXCSKQJOWQLWAW-UHFFFAOYSA-N
Compound name
[2-(3,4-dimethylphenyl)-2-oxoethyl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.02368 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.030956 212.1
[M+Na]+ 530.012898 223.4
[M-H]- 506.016404 223.3
[M+NH4]+ 525.057503 223.0
[M+K]+ 545.986838 209.8
[M+H-H2O]+ 490.020940 208.5
[M+HCOO]- 552.021881 223.7
[M+CH3COO]- 566.037531 222.6
[M+Na-2H]- 527.998346 212.9
[M]+ 507.02313142 235.8
[M]- 507.02422858 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.