CID 3070026

Ios 2457

Structural Information

Molecular Formula
C18H16F3NO4
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3C(F)(F)F)C(=O)OC2)C
InChI
InChI=1S/C18H16F3NO4/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/h4-7,14,22H,3,8H2,1-2H3
InChIKey
HPKGXTIXTOJDAO-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

367.10315 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.110426 182.8
[M+Na]+ 390.092368 191.7
[M-H]- 366.095874 185.0
[M+NH4]+ 385.136973 194.9
[M+K]+ 406.066308 187.6
[M+H-H2O]+ 350.100410 173.4
[M+HCOO]- 412.101351 195.0
[M+CH3COO]- 426.117001 213.3
[M+Na-2H]- 388.077816 182.2
[M]+ 367.10260142 181.0
[M]- 367.10369858 181.0
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