CID 54752955

1322616-36-3

Structural Information

Molecular Formula
C20H16F2N4O3
SMILES
CN1C(=NC=N1)C2C(NC3=CC(=CC(=C3C2=O)C(=O)OC)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H16F2N4O3/c1-26-19(23-9-24-26)16-17(10-3-5-11(21)6-4-10)25-14-8-12(22)7-13(20(28)29-2)15(14)18(16)27/h3-9,16-17,25H,1-2H3
InChIKey
PVAIIDFKUPYMQA-UHFFFAOYSA-N
Compound name
methyl 7-fluoro-2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3-dihydro-1H-quinoline-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

398.11905 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12633 195.2
[M+Na]+ 421.10827 205.5
[M-H]- 397.11177 197.8
[M+NH4]+ 416.15287 203.0
[M+K]+ 437.08221 197.9
[M+H-H2O]+ 381.11631 182.6
[M+HCOO]- 443.11725 207.1
[M+CH3COO]- 457.13290 203.3
[M+Na-2H]- 419.09372 192.5
[M]+ 398.11850 193.5
[M]- 398.11960 193.5
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