CID 16728072

Chembl233881

Structural Information

Molecular Formula
C17H18N2O2
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)C#N)C
InChI
InChI=1S/C17H18N2O2/c1-5-14-12(4)19-17(20)15(9-18)16(14)21-13-7-10(2)6-11(3)8-13/h6-8H,5H2,1-4H3,(H,19,20)
InChIKey
OFDWJZYGMYBNOK-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.13684 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14412 166.2
[M+Na]+ 305.12606 178.3
[M-H]- 281.12956 170.1
[M+NH4]+ 300.17066 179.4
[M+K]+ 321.10000 172.5
[M+H-H2O]+ 265.13410 152.2
[M+HCOO]- 327.13504 183.7
[M+CH3COO]- 341.15069 212.8
[M+Na-2H]- 303.11151 167.5
[M]+ 282.13629 163.8
[M]- 282.13739 163.8
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.