CID 751784

121873-01-6

Structural Information

Molecular Formula
C12H9F2NO3
SMILES
CCOC(=O)C1=CNC2=CC(=C(C=C2C1=O)F)F
InChI
InChI=1S/C12H9F2NO3/c1-2-18-12(17)7-5-15-10-4-9(14)8(13)3-6(10)11(7)16/h3-5H,2H2,1H3,(H,15,16)
InChIKey
PVQWGRDZOWBHIC-UHFFFAOYSA-N
Compound name
ethyl 6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

253.05505 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06233 149.6
[M+Na]+ 276.04427 160.7
[M-H]- 252.04777 149.8
[M+NH4]+ 271.08887 166.4
[M+K]+ 292.01821 156.4
[M+H-H2O]+ 236.05231 141.3
[M+HCOO]- 298.05325 168.1
[M+CH3COO]- 312.06890 192.8
[M+Na-2H]- 274.02972 153.9
[M]+ 253.05450 149.6
[M]- 253.05560 149.6
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.