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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.