CID 5276983

Schembl1044530

Structural Information

Molecular Formula
C25H19Cl2NO3
SMILES
C1=CC=C(C=C1)CCN2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C25H19Cl2NO3/c26-21-8-4-7-18(23(21)27)13-17-9-10-22-19(14-17)24(29)20(25(30)31)15-28(22)12-11-16-5-2-1-3-6-16/h1-10,14-15H,11-13H2,(H,30,31)
InChIKey
NTBKRCSUMWGPRL-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

451.0742 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.08148 204.2
[M+Na]+ 474.06342 214.4
[M-H]- 450.06692 211.5
[M+NH4]+ 469.10802 213.4
[M+K]+ 490.03736 205.4
[M+H-H2O]+ 434.07146 194.4
[M+HCOO]- 496.07240 213.0
[M+CH3COO]- 510.08805 212.9
[M+Na-2H]- 472.04887 204.7
[M]+ 451.07365 210.2
[M]- 451.07475 210.2
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

patents stripe