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

81
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

literature stripe

Patent stripe

patents stripe