CID 45486744

4-[(4,6-dihydroxypyrimidin-2-yl)amino]benzonitrile

Structural Information

Molecular Formula
C11H8N4O2
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=CC(=O)N2)O
InChI
InChI=1S/C11H8N4O2/c12-6-7-1-3-8(4-2-7)13-11-14-9(16)5-10(17)15-11/h1-5H,(H3,13,14,15,16,17)
InChIKey
HJFLUKUOXWTIBQ-UHFFFAOYSA-N
Compound name
4-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

228.06473 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07201 151.8
[M+Na]+ 251.05395 162.1
[M-H]- 227.05745 152.4
[M+NH4]+ 246.09855 163.6
[M+K]+ 267.02789 156.6
[M+H-H2O]+ 211.06199 136.8
[M+HCOO]- 273.06293 169.1
[M+CH3COO]- 287.07858 198.3
[M+Na-2H]- 249.03940 157.5
[M]+ 228.06418 144.2
[M]- 228.06528 144.2
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

patents stripe