CID 5277118

Chembl549611

Structural Information

Molecular Formula
C20H17Cl2NO4
SMILES
CC1=CC2=C(C=C1CC3=C(C(=CC=C3)Cl)Cl)C(=O)C(=CN2CCO)C(=O)O
InChI
InChI=1S/C20H17Cl2NO4/c1-11-7-17-14(19(25)15(20(26)27)10-23(17)5-6-24)9-13(11)8-12-3-2-4-16(21)18(12)22/h2-4,7,9-10,24H,5-6,8H2,1H3,(H,26,27)
InChIKey
WBSJEVXLQLNTQL-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-7-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
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 187.8
[M+Na]+ 428.04269 199.3
[M-H]- 404.04619 191.8
[M+NH4]+ 423.08729 199.2
[M+K]+ 444.01663 191.6
[M+H-H2O]+ 388.05073 181.1
[M+HCOO]- 450.05167 196.0
[M+CH3COO]- 464.06732 219.5
[M+Na-2H]- 426.02814 188.0
[M]+ 405.05292 194.8
[M]- 405.05402 194.8
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.