CID 10751010

4-[(4-hydroxy-2-pyrimidinyl)amino]benzonitrile

Structural Information

Molecular Formula
C11H8N4O
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=O)N2
InChI
InChI=1S/C11H8N4O/c12-7-8-1-3-9(4-2-8)14-11-13-6-5-10(16)15-11/h1-6H,(H2,13,14,15,16)
InChIKey
BBNOJNASJQRRSH-UHFFFAOYSA-N
Compound name
4-[(6-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

212.06981 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07709 147.8
[M+Na]+ 235.05903 157.9
[M-H]- 211.06253 149.2
[M+NH4]+ 230.10363 160.6
[M+K]+ 251.03297 152.3
[M+H-H2O]+ 195.06707 132.5
[M+HCOO]- 257.06801 166.2
[M+CH3COO]- 271.08366 158.0
[M+Na-2H]- 233.04448 154.7
[M]+ 212.06926 140.3
[M]- 212.07036 140.3
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