CID 3018009

75073-15-3

Structural Information

Molecular Formula
C12H9ClFNO3
SMILES
CCOC(=O)C1=CNC2=CC(=C(C=C2C1=O)F)Cl
InChI
InChI=1S/C12H9ClFNO3/c1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16/h3-5H,2H2,1H3,(H,15,16)
InChIKey
VLOYRWBXBBOLJW-UHFFFAOYSA-N
Compound name
ethyl 7-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

87
Patents

269.0255 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.03278 151.5
[M+Na]+ 292.01472 163.3
[M-H]- 268.01822 152.9
[M+NH4]+ 287.05932 168.5
[M+K]+ 307.98866 157.7
[M+H-H2O]+ 252.02276 145.0
[M+HCOO]- 314.02370 166.5
[M+CH3COO]- 328.03935 193.8
[M+Na-2H]- 290.00017 156.0
[M]+ 269.02495 154.8
[M]- 269.02605 154.8
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