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

literature stripe

Patent stripe

patents stripe