CID 461425

Pd 114554

Structural Information

Molecular Formula
C13H8F2N2O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)C#N)F)C(=O)O
InChI
InChI=1S/C13H8F2N2O3/c1-2-17-5-8(13(19)20)12(18)6-3-9(14)7(4-16)10(15)11(6)17/h3,5H,2H2,1H3,(H,19,20)
InChIKey
YCPRNHQFGKNCAC-UHFFFAOYSA-N
Compound name
7-cyano-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

278.0503 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05758 155.5
[M+Na]+ 301.03952 168.9
[M-H]- 277.04302 155.4
[M+NH4]+ 296.08412 169.6
[M+K]+ 317.01346 163.5
[M+H-H2O]+ 261.04756 141.1
[M+HCOO]- 323.04850 170.3
[M+CH3COO]- 337.06415 210.6
[M+Na-2H]- 299.02497 157.4
[M]+ 278.04975 151.1
[M]- 278.05085 151.1
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

No patent data available for this compound.