CID 135434893

Chembl158273

Structural Information

Molecular Formula
C12H11N5O2
SMILES
C1=CC(=CN=C1)C2=C(C(=O)NC(=N2)NCCO)C#N
InChI
InChI=1S/C12H11N5O2/c13-6-9-10(8-2-1-3-14-7-8)16-12(15-4-5-18)17-11(9)19/h1-3,7,18H,4-5H2,(H2,15,16,17,19)
InChIKey
DGEUJKJQJVLRQP-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.09128 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09856 157.7
[M+Na]+ 280.08050 167.1
[M-H]- 256.08400 156.5
[M+NH4]+ 275.12510 166.9
[M+K]+ 296.05444 161.6
[M+H-H2O]+ 240.08854 141.5
[M+HCOO]- 302.08948 173.2
[M+CH3COO]- 316.10513 203.5
[M+Na-2H]- 278.06595 163.1
[M]+ 257.09073 150.6
[M]- 257.09183 150.6
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.