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 181.4
[M+Na]+ 388.07672 191.8
[M-H]- 364.08022 185.4
[M+NH4]+ 383.12132 194.4
[M+K]+ 404.05066 188.4
[M+H-H2O]+ 348.08476 171.7
[M+HCOO]- 410.08570 196.6
[M+CH3COO]- 424.10135 215.3
[M+Na-2H]- 386.06217 182.1
[M]+ 365.08695 182.8
[M]- 365.08805 182.8
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