CID 5277005

Chembl551437

Structural Information

Molecular Formula
C20H17Cl2NO3
SMILES
CCCN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H17Cl2NO3/c1-2-8-23-11-15(20(25)26)19(24)14-10-12(6-7-17(14)23)9-13-4-3-5-16(21)18(13)22/h3-7,10-11H,2,8-9H2,1H3,(H,25,26)
InChIKey
USXKCGZOLGQHRT-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

389.05856 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.06584 185.6
[M+Na]+ 412.04778 196.9
[M-H]- 388.05128 190.5
[M+NH4]+ 407.09238 198.1
[M+K]+ 428.02172 189.0
[M+H-H2O]+ 372.05582 178.3
[M+HCOO]- 434.05676 195.1
[M+CH3COO]- 448.07241 218.2
[M+Na-2H]- 410.03323 186.6
[M]+ 389.05801 192.4
[M]- 389.05911 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe