CID 135434903

Chembl423782

Structural Information

Molecular Formula
C16H18N4O2
SMILES
CCCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)OC
InChI
InChI=1S/C16H18N4O2/c1-3-4-9-18-16-19-14(13(10-17)15(21)20-16)11-5-7-12(22-2)8-6-11/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21)
InChIKey
WWGONTXLHPMWKT-UHFFFAOYSA-N
Compound name
2-(butylamino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.14297 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.15025 169.9
[M+Na]+ 321.13219 179.3
[M-H]- 297.13569 171.3
[M+NH4]+ 316.17679 180.0
[M+K]+ 337.10613 173.7
[M+H-H2O]+ 281.14023 153.9
[M+HCOO]- 343.14117 187.0
[M+CH3COO]- 357.15682 214.9
[M+Na-2H]- 319.11764 173.1
[M]+ 298.14242 165.8
[M]- 298.14352 165.8
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

No patent data available for this compound.