CID 489608

4-[(3,5-dimethylphenyl)methyl]-6-oxo-3,7-dihydro-2h-furo[2,3-b]pyridine-5-carbonitrile

Structural Information

Molecular Formula
C17H16N2O2
SMILES
CC1=CC(=CC(=C1)CC2=C(C(=O)NC3=C2CCO3)C#N)C
InChI
InChI=1S/C17H16N2O2/c1-10-5-11(2)7-12(6-10)8-14-13-3-4-21-17(13)19-16(20)15(14)9-18/h5-7H,3-4,8H2,1-2H3,(H,19,20)
InChIKey
PWNBEUPEYSTJJS-UHFFFAOYSA-N
Compound name
4-[(3,5-dimethylphenyl)methyl]-6-oxo-3,7-dihydro-2H-furo[2,3-b]pyridine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1212 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.128476 166.6
[M+Na]+ 303.110418 179.0
[M-H]- 279.113924 171.2
[M+NH4]+ 298.155023 180.8
[M+K]+ 319.084358 171.9
[M+H-H2O]+ 263.118460 152.7
[M+HCOO]- 325.119401 182.4
[M+CH3COO]- 339.135051 177.1
[M+Na-2H]- 301.095866 168.5
[M]+ 280.12065142 162.7
[M]- 280.12174858 162.7
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

No patent data available for this compound.