CID 14450101

Brn 4270155

Structural Information

Molecular Formula
C16H12F2N2O3
SMILES
CC1=C(C(C2=C(N1)COC2=O)C3=CC=CC=C3OC(F)F)C#N
InChI
InChI=1S/C16H12F2N2O3/c1-8-10(6-19)13(14-11(20-8)7-22-15(14)21)9-4-2-3-5-12(9)23-16(17)18/h2-5,13,16,20H,7H2,1H3
InChIKey
PLABNVWUVBZWKK-UHFFFAOYSA-N
Compound name
4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

318.0816 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08888 167.6
[M+Na]+ 341.07082 178.9
[M-H]- 317.07432 169.4
[M+NH4]+ 336.11542 179.9
[M+K]+ 357.04476 172.5
[M+H-H2O]+ 301.07886 152.2
[M+HCOO]- 363.07980 179.9
[M+CH3COO]- 377.09545 214.9
[M+Na-2H]- 339.05627 167.5
[M]+ 318.08105 160.9
[M]- 318.08215 160.9
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