CID 5277012

Schembl1044451

Structural Information

Molecular Formula
C24H18Cl2N2O3
SMILES
C1=CC=NC(=C1)CCN2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C24H18Cl2N2O3/c25-20-6-3-4-16(22(20)26)12-15-7-8-21-18(13-15)23(29)19(24(30)31)14-28(21)11-9-17-5-1-2-10-27-17/h1-8,10,13-14H,9,11-12H2,(H,30,31)
InChIKey
FVAMBSLORNOHHX-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-(2-pyridin-2-ylethyl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

452.06946 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.07674 203.5
[M+Na]+ 475.05868 214.0
[M-H]- 451.06218 209.6
[M+NH4]+ 470.10328 211.2
[M+K]+ 491.03262 205.0
[M+H-H2O]+ 435.06672 192.8
[M+HCOO]- 497.06766 211.2
[M+CH3COO]- 511.08331 211.9
[M+Na-2H]- 473.04413 204.7
[M]+ 452.06891 209.5
[M]- 452.07001 209.5
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