CID 5277061

Schembl1045339

Structural Information

Molecular Formula
C21H19Cl2NO5
SMILES
CCOC1=CC2=C(C=C1CC3=C(C(=CC=C3)Cl)Cl)C(=O)C(=CN2CCO)C(=O)O
InChI
InChI=1S/C21H19Cl2NO5/c1-2-29-18-10-17-14(20(26)15(21(27)28)11-24(17)6-7-25)9-13(18)8-12-4-3-5-16(22)19(12)23/h3-5,9-11,25H,2,6-8H2,1H3,(H,27,28)
InChIKey
DJZXYLYQJPKQCY-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-7-ethoxy-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

435.06403 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.07131 194.4
[M+Na]+ 458.05325 205.2
[M-H]- 434.05675 198.3
[M+NH4]+ 453.09785 204.5
[M+K]+ 474.02719 198.2
[M+H-H2O]+ 418.06129 187.3
[M+HCOO]- 480.06223 202.5
[M+CH3COO]- 494.07788 224.5
[M+Na-2H]- 456.03870 194.3
[M]+ 435.06348 203.1
[M]- 435.06458 203.1
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

patents stripe