CID 135434892

Chembl160543

Structural Information

Molecular Formula
C17H13N5O
SMILES
C1=CC=C(C=C1)CNC2=NC(=C(C(=O)N2)C#N)C3=CN=CC=C3
InChI
InChI=1S/C17H13N5O/c18-9-14-15(13-7-4-8-19-11-13)21-17(22-16(14)23)20-10-12-5-2-1-3-6-12/h1-8,11H,10H2,(H2,20,21,22,23)
InChIKey
KWXJNVZFKWQVGJ-UHFFFAOYSA-N
Compound name
2-(benzylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.112 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11928 173.3
[M+Na]+ 326.10122 182.8
[M-H]- 302.10472 175.1
[M+NH4]+ 321.14582 180.8
[M+K]+ 342.07516 174.4
[M+H-H2O]+ 286.10926 155.4
[M+HCOO]- 348.11020 189.3
[M+CH3COO]- 362.12585 181.0
[M+Na-2H]- 324.08667 178.7
[M]+ 303.11145 165.6
[M]- 303.11255 165.6
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.