CID 5276975

Chembl562360

Structural Information

Molecular Formula
C20H17Cl2NO3
SMILES
CC(C)N1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H17Cl2NO3/c1-11(2)23-10-15(20(25)26)19(24)14-9-12(6-7-17(14)23)8-13-4-3-5-16(21)18(13)22/h3-7,9-11H,8H2,1-2H3,(H,25,26)
InChIKey
GOAIEZIUJNGELQ-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

389.05856 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.06584 184.1
[M+Na]+ 412.04778 195.2
[M-H]- 388.05128 189.2
[M+NH4]+ 407.09238 196.6
[M+K]+ 428.02172 187.9
[M+H-H2O]+ 372.05582 177.2
[M+HCOO]- 434.05676 192.7
[M+CH3COO]- 448.07241 219.1
[M+Na-2H]- 410.03323 184.3
[M]+ 389.05801 190.5
[M]- 389.05911 190.5
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