CID 5276992

Chembl558286

Structural Information

Molecular Formula
C20H17Cl2NO4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCCO
InChI
InChI=1S/C20H17Cl2NO4/c21-16-4-1-3-13(18(16)22)9-12-5-6-17-14(10-12)19(25)15(20(26)27)11-23(17)7-2-8-24/h1,3-6,10-11,24H,2,7-9H2,(H,26,27)
InChIKey
KNKLHDMRTGLSFZ-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

405.05347 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.06075 187.7
[M+Na]+ 428.04269 198.4
[M-H]- 404.04619 191.4
[M+NH4]+ 423.08729 198.9
[M+K]+ 444.01663 190.6
[M+H-H2O]+ 388.05073 180.8
[M+HCOO]- 450.05167 196.0
[M+CH3COO]- 464.06732 218.2
[M+Na-2H]- 426.02814 188.7
[M]+ 405.05292 194.3
[M]- 405.05402 194.3
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