CID 135434872

Chembl158585

Structural Information

Molecular Formula
C16H18N4O
SMILES
CCCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)C
InChI
InChI=1S/C16H18N4O/c1-3-4-9-18-16-19-14(13(10-17)15(21)20-16)12-7-5-11(2)6-8-12/h5-8H,3-4,9H2,1-2H3,(H2,18,19,20,21)
InChIKey
LYYXCKDYRQFXOE-UHFFFAOYSA-N
Compound name
2-(butylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.14807 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15535 167.8
[M+Na]+ 305.13729 177.5
[M-H]- 281.14079 169.2
[M+NH4]+ 300.18189 178.6
[M+K]+ 321.11123 171.2
[M+H-H2O]+ 265.14533 152.1
[M+HCOO]- 327.14627 184.8
[M+CH3COO]- 341.16192 212.9
[M+Na-2H]- 303.12274 171.0
[M]+ 282.14752 162.6
[M]- 282.14862 162.6
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.