CID 135434888

Chembl351549

Structural Information

Molecular Formula
C14H15N5O
SMILES
CCCCNC1=NC(=C(C(=O)N1)C#N)C2=CN=CC=C2
InChI
InChI=1S/C14H15N5O/c1-2-3-7-17-14-18-12(10-5-4-6-16-9-10)11(8-15)13(20)19-14/h4-6,9H,2-3,7H2,1H3,(H2,17,18,19,20)
InChIKey
PJRWUUGEHBYRNQ-UHFFFAOYSA-N
Compound name
2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.12766 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.13494 161.9
[M+Na]+ 292.11688 171.1
[M-H]- 268.12038 161.6
[M+NH4]+ 287.16148 171.5
[M+K]+ 308.09082 165.2
[M+H-H2O]+ 252.12492 145.2
[M+HCOO]- 314.12586 178.0
[M+CH3COO]- 328.14151 209.0
[M+Na-2H]- 290.10233 166.8
[M]+ 269.12711 155.9
[M]- 269.12821 155.9
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.