CID 3079723

Brn 4272101

Structural Information

Molecular Formula
C18H14F3NO4
SMILES
CCOC(=O)C1=C(N=C2COC(=O)C2=C1C3=CC=CC=C3C(F)(F)F)C
InChI
InChI=1S/C18H14F3NO4/c1-3-25-16(23)13-9(2)22-12-8-26-17(24)15(12)14(13)10-6-4-5-7-11(10)18(19,20)21/h4-7H,3,8H2,1-2H3
InChIKey
XSJPBRPXKYNNNT-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-7H-furo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

365.0875 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.09478 187.2
[M+Na]+ 388.07672 196.7
[M+NH4]+ 383.12132 190.9
[M+K]+ 404.05066 193.5
[M-H]- 364.08022 185.5
[M+Na-2H]- 386.06217 188.7
[M]+ 365.08695 187.7
[M]- 365.08805 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe