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

19
Patents

367.10315 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.11043 182.8
[M+Na]+ 390.09237 191.7
[M-H]- 366.09587 185.0
[M+NH4]+ 385.13697 194.9
[M+K]+ 406.06631 187.6
[M+H-H2O]+ 350.10041 173.4
[M+HCOO]- 412.10135 195.0
[M+CH3COO]- 426.11700 213.3
[M+Na-2H]- 388.07782 182.2
[M]+ 367.10260 181.0
[M]- 367.10370 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