CID 135434876

Chembl160435

Structural Information

Molecular Formula
C15H16N4O
SMILES
CCCNC1=NC(=C(C(=O)N1)C#N)C2=CC=C(C=C2)C
InChI
InChI=1S/C15H16N4O/c1-3-8-17-15-18-13(12(9-16)14(20)19-15)11-6-4-10(2)5-7-11/h4-7H,3,8H2,1-2H3,(H2,17,18,19,20)
InChIKey
YDTLFGGTRXUYAO-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-6-oxo-2-(propylamino)-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.13242 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13970 164.1
[M+Na]+ 291.12164 174.1
[M-H]- 267.12514 165.6
[M+NH4]+ 286.16624 175.4
[M+K]+ 307.09558 168.0
[M+H-H2O]+ 251.12968 148.5
[M+HCOO]- 313.13062 181.3
[M+CH3COO]- 327.14627 210.3
[M+Na-2H]- 289.10709 167.7
[M]+ 268.13187 158.5
[M]- 268.13297 158.5
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.