CID 5277116

Chembl558287

Structural Information

Molecular Formula
C19H14Cl2FNO4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC2=C(C3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO)F
InChI
InChI=1S/C19H14Cl2FNO4/c20-13-3-1-2-10(16(13)21)8-11-4-5-14-15(17(11)22)18(25)12(19(26)27)9-23(14)6-7-24/h1-5,9,24H,6-8H2,(H,26,27)
InChIKey
ZSLLYTSTEAZURY-UHFFFAOYSA-N
Compound name
6-[(2,3-dichlorophenyl)methyl]-5-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

409.02838 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.03566 185.5
[M+Na]+ 432.01760 197.6
[M-H]- 408.02110 188.4
[M+NH4]+ 427.06220 196.7
[M+K]+ 447.99154 189.6
[M+H-H2O]+ 392.02564 178.0
[M+HCOO]- 454.02658 193.1
[M+CH3COO]- 468.04223 219.2
[M+Na-2H]- 430.00305 185.7
[M]+ 409.02783 191.2
[M]- 409.02893 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe