CID 135465385

Chembl80617

Structural Information

Molecular Formula
C13H11N3O
SMILES
C#CCC1=C(N=C(NC1=O)N)C2=CC=CC=C2
InChI
InChI=1S/C13H11N3O/c1-2-6-10-11(9-7-4-3-5-8-9)15-13(14)16-12(10)17/h1,3-5,7-8H,6H2,(H3,14,15,16,17)
InChIKey
UDKYNDDCISEVLT-UHFFFAOYSA-N
Compound name
2-amino-4-phenyl-5-prop-2-ynyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

225.09021 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.09749 153.7
[M+Na]+ 248.07943 164.5
[M-H]- 224.08293 153.8
[M+NH4]+ 243.12403 166.0
[M+K]+ 264.05337 157.4
[M+H-H2O]+ 208.08747 139.1
[M+HCOO]- 270.08841 168.9
[M+CH3COO]- 284.10406 163.2
[M+Na-2H]- 246.06488 157.3
[M]+ 225.08966 145.4
[M]- 225.09076 145.4
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.