CID 2733972

Ethyl 6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylate

Structural Information

Molecular Formula
C12H8F3NO3
SMILES
CCOC(=O)C1=CNC2=C(C(=C(C=C2C1=O)F)F)F
InChI
InChI=1S/C12H8F3NO3/c1-2-19-12(18)6-4-16-10-5(11(6)17)3-7(13)8(14)9(10)15/h3-4H,2H2,1H3,(H,16,17)
InChIKey
ONQDAESGZUODFI-UHFFFAOYSA-N
Compound name
ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

103
Patents

271.04562 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05290 152.4
[M+Na]+ 294.03484 164.5
[M-H]- 270.03834 151.6
[M+NH4]+ 289.07944 168.6
[M+K]+ 310.00878 159.7
[M+H-H2O]+ 254.04288 143.3
[M+HCOO]- 316.04382 169.7
[M+CH3COO]- 330.05947 196.9
[M+Na-2H]- 292.02029 155.3
[M]+ 271.04507 151.6
[M]- 271.04617 151.6
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