CID 535415

94242-51-0

Structural Information

Molecular Formula
C15H12F3NO3
SMILES
CCOC(=O)C1=CN(C2=C(C(=C(C=C2C1=O)F)F)F)C3CC3
InChI
InChI=1S/C15H12F3NO3/c1-2-22-15(21)9-6-19(7-3-4-7)13-8(14(9)20)5-10(16)11(17)12(13)18/h5-7H,2-4H2,1H3
InChIKey
FGICMAMEHORFNK-UHFFFAOYSA-N
Compound name
ethyl 1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

221
Patents

311.07693 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.084206 164.7
[M+Na]+ 334.066148 178.0
[M-H]- 310.069654 168.7
[M+NH4]+ 329.110753 175.2
[M+K]+ 350.040088 171.7
[M+H-H2O]+ 294.074190 154.3
[M+HCOO]- 356.075131 182.6
[M+CH3COO]- 370.090781 210.2
[M+Na-2H]- 332.051596 165.9
[M]+ 311.07638142 168.1
[M]- 311.07747858 168.1
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