CID 127557

100325-51-7

Structural Information

Molecular Formula
C17H12F2N2O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)C3=CC=NC=C3)F)C(=O)O
InChI
InChI=1S/C17H12F2N2O3/c1-2-21-8-11(17(23)24)16(22)10-7-12(18)13(14(19)15(10)21)9-3-5-20-6-4-9/h3-8H,2H2,1H3,(H,23,24)
InChIKey
AVTJRMCCKOBMQP-UHFFFAOYSA-N
Compound name
1-ethyl-6,8-difluoro-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

330.0816 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08888 173.6
[M+Na]+ 353.07082 185.4
[M-H]- 329.07432 175.9
[M+NH4]+ 348.11542 185.6
[M+K]+ 369.04476 179.1
[M+H-H2O]+ 313.07886 162.7
[M+HCOO]- 375.07980 190.1
[M+CH3COO]- 389.09545 209.8
[M+Na-2H]- 351.05627 176.0
[M]+ 330.08105 174.1
[M]- 330.08215 174.1
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

patents stripe