CID 5276993

Schembl1042951

Structural Information

Molecular Formula
C20H17Cl2NO4
SMILES
COCCN1C=C(C(=O)C2=C1C=CC(=C2)CC3=C(C(=CC=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H17Cl2NO4/c1-27-8-7-23-11-15(20(25)26)19(24)14-10-12(5-6-17(14)23)9-13-3-2-4-16(21)18(13)22/h2-6,10-11H,7-9H2,1H3,(H,25,26)
InChIKey
AHALJNOZVXAFLU-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

405.05347 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.06075 187.9
[M+Na]+ 428.04269 199.1
[M-H]- 404.04619 192.9
[M+NH4]+ 423.08729 199.7
[M+K]+ 444.01663 192.0
[M+H-H2O]+ 388.05073 180.5
[M+HCOO]- 450.05167 197.6
[M+CH3COO]- 464.06732 220.3
[M+Na-2H]- 426.02814 189.2
[M]+ 405.05292 196.2
[M]- 405.05402 196.2
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.