CID 135434891

Chembl161541

Structural Information

Molecular Formula
C13H13N5O
SMILES
CCCNC1=NC(=C(C(=O)N1)C#N)C2=CN=CC=C2
InChI
InChI=1S/C13H13N5O/c1-2-5-16-13-17-11(9-4-3-6-15-8-9)10(7-14)12(19)18-13/h3-4,6,8H,2,5H2,1H3,(H2,16,17,18,19)
InChIKey
QVRPSHMKZSPDEM-UHFFFAOYSA-N
Compound name
6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.11201 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.11929 158.2
[M+Na]+ 278.10123 167.8
[M-H]- 254.10473 158.1
[M+NH4]+ 273.14583 168.3
[M+K]+ 294.07517 162.1
[M+H-H2O]+ 238.10927 141.7
[M+HCOO]- 300.11021 174.6
[M+CH3COO]- 314.12586 206.3
[M+Na-2H]- 276.08668 163.6
[M]+ 255.11146 151.9
[M]- 255.11256 151.9
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.