CID 5277097

Schembl1045948

Structural Information

Molecular Formula
C20H18ClFN2O4
SMILES
CNC1=CC2=C(C=C1CC3=C(C(=CC=C3)Cl)F)C(=O)C(=CN2CCO)C(=O)O
InChI
InChI=1S/C20H18ClFN2O4/c1-23-16-9-17-13(19(26)14(20(27)28)10-24(17)5-6-25)8-12(16)7-11-3-2-4-15(21)18(11)22/h2-4,8-10,23,25H,5-7H2,1H3,(H,27,28)
InChIKey
WUAFXJLAUZTHNQ-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(methylamino)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

404.0939 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10118 191.3
[M+Na]+ 427.08312 201.6
[M-H]- 403.08662 194.5
[M+NH4]+ 422.12772 201.7
[M+K]+ 443.05706 194.4
[M+H-H2O]+ 387.09116 182.5
[M+HCOO]- 449.09210 204.4
[M+CH3COO]- 463.10775 223.5
[M+Na-2H]- 425.06857 191.9
[M]+ 404.09335 195.2
[M]- 404.09445 195.2
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.