CID 5277080

Schembl1043279

Structural Information

Molecular Formula
C21H19ClFNO5
SMILES
CCOC1=CC(=CC2=C1N(C=C(C2=O)C(=O)O)CCO)CC3=C(C(=CC=C3)Cl)F
InChI
InChI=1S/C21H19ClFNO5/c1-2-29-17-10-12(8-13-4-3-5-16(22)18(13)23)9-14-19(17)24(6-7-25)11-15(20(14)26)21(27)28/h3-5,9-11,25H,2,6-8H2,1H3,(H,27,28)
InChIKey
RJRSGABKFGXKHK-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

419.09357 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.10085 193.8
[M+Na]+ 442.08279 204.3
[M-H]- 418.08629 196.9
[M+NH4]+ 437.12739 203.8
[M+K]+ 458.05673 197.6
[M+H-H2O]+ 402.09083 184.8
[M+HCOO]- 464.09177 205.6
[M+CH3COO]- 478.10742 223.3
[M+Na-2H]- 440.06824 193.5
[M]+ 419.09302 200.1
[M]- 419.09412 200.1
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