CID 1933972

355420-71-2

Structural Information

Molecular Formula
C25H17BrClNO4
SMILES
COC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)C(=C2)C(=O)OCC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C25H17BrClNO4/c1-31-19-9-4-15(5-10-19)23-13-21(20-12-18(27)8-11-22(20)28-23)25(30)32-14-24(29)16-2-6-17(26)7-3-16/h2-13H,14H2,1H3
InChIKey
FUBRWNYLEZJRHD-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl] 6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.00296 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.01024 209.9
[M+Na]+ 531.99218 220.5
[M-H]- 507.99568 221.0
[M+NH4]+ 527.03678 220.3
[M+K]+ 547.96612 207.8
[M+H-H2O]+ 492.00022 206.2
[M+HCOO]- 554.00116 222.0
[M+CH3COO]- 568.01681 220.3
[M+Na-2H]- 529.97763 212.0
[M]+ 509.00241 234.1
[M]- 509.00351 234.1
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.