CID 3641307

355421-54-4

Structural Information

Molecular Formula
C25H17BrClNO3
SMILES
CC(C(=O)C1=CC=CC=C1)OC(=O)C2=CC(=NC3=C2C=C(C=C3)Br)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H17BrClNO3/c1-15(24(29)17-5-3-2-4-6-17)31-25(30)21-14-23(16-7-10-19(27)11-8-16)28-22-12-9-18(26)13-20(21)22/h2-15H,1H3
InChIKey
WBGICBOOSJDGKG-UHFFFAOYSA-N
Compound name
(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.00803 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.01531 206.8
[M+Na]+ 515.99725 216.7
[M-H]- 492.00075 217.7
[M+NH4]+ 511.04185 217.7
[M+K]+ 531.97119 203.6
[M+H-H2O]+ 476.00529 203.6
[M+HCOO]- 538.00623 218.0
[M+CH3COO]- 552.02188 217.1
[M+Na-2H]- 513.98270 208.6
[M]+ 493.00748 229.0
[M]- 493.00858 229.0
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.