CID 123861

Cgp 28392

Structural Information

Molecular Formula
C18H17F2NO5
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC=CC=C3OC(F)F)C(=O)OC2)C
InChI
InChI=1S/C18H17F2NO5/c1-3-24-16(22)13-9(2)21-11-8-25-17(23)15(11)14(13)10-6-4-5-7-12(10)26-18(19)20/h4-7,14,18,21H,3,8H2,1-2H3
InChIKey
CBPBJKQTVKFOOQ-UHFFFAOYSA-N
Compound name
ethyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

76
References

51
Patents

365.10748 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11476 181.8
[M+Na]+ 388.09670 189.7
[M-H]- 364.10020 185.1
[M+NH4]+ 383.14130 193.8
[M+K]+ 404.07064 186.8
[M+H-H2O]+ 348.10474 172.7
[M+HCOO]- 410.10568 195.9
[M+CH3COO]- 424.12133 214.0
[M+Na-2H]- 386.08215 179.8
[M]+ 365.10693 182.6
[M]- 365.10803 182.6
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