CID 12733867

70479-46-8

Structural Information

Molecular Formula
C19H15ClFNO3
SMILES
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)Cl)CC3=CC=CC=C3
InChI
InChI=1S/C19H15ClFNO3/c1-2-25-19(24)14-11-22(10-12-6-4-3-5-7-12)17-9-15(20)16(21)8-13(17)18(14)23/h3-9,11H,2,10H2,1H3
InChIKey
VAKBWBGHUCFAIR-UHFFFAOYSA-N
Compound name
ethyl 1-benzyl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

359.07245 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.07973 179.5
[M+Na]+ 382.06167 190.8
[M-H]- 358.06517 185.0
[M+NH4]+ 377.10627 193.2
[M+K]+ 398.03561 184.1
[M+H-H2O]+ 342.06971 170.2
[M+HCOO]- 404.07065 194.8
[M+CH3COO]- 418.08630 214.3
[M+Na-2H]- 380.04712 182.2
[M]+ 359.07190 184.9
[M]- 359.07300 184.9
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