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]+ 281.12848 166.6
[M+Na]+ 303.11042 179.0
[M-H]- 279.11392 171.2
[M+NH4]+ 298.15502 180.8
[M+K]+ 319.08436 171.9
[M+H-H2O]+ 263.11846 152.7
[M+HCOO]- 325.11940 182.4
[M+CH3COO]- 339.13505 177.1
[M+Na-2H]- 301.09587 168.5
[M]+ 280.12065 162.7
[M]- 280.12175 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.