CID 5277104

Schembl1043836

Structural Information

Molecular Formula
C21H19ClFNO6
SMILES
C1=CC(=C(C(=C1)Cl)F)CC2=CC3=C(C=C2OCCO)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C21H19ClFNO6/c22-16-3-1-2-12(19(16)23)8-13-9-14-17(10-18(13)30-7-6-26)24(4-5-25)11-15(20(14)27)21(28)29/h1-3,9-11,25-26H,4-8H2,(H,28,29)
InChIKey
CWZNKHJVPNCMRO-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-hydroxyethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

435.0885 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.09578 195.9
[M+Na]+ 458.07772 205.7
[M-H]- 434.08122 197.8
[M+NH4]+ 453.12232 204.5
[M+K]+ 474.05166 199.1
[M+H-H2O]+ 418.08576 187.1
[M+HCOO]- 480.08670 206.5
[M+CH3COO]- 494.10235 223.5
[M+Na-2H]- 456.06317 195.5
[M]+ 435.08795 201.9
[M]- 435.08905 201.9
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