CID 71299231

4-{[4-(hydroxymethyl)pyrimidin-2-yl]amino}benzonitrile

Structural Information

Molecular Formula
C12H10N4O
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)CO
InChI
InChI=1S/C12H10N4O/c13-7-9-1-3-10(4-2-9)15-12-14-6-5-11(8-17)16-12/h1-6,17H,8H2,(H,14,15,16)
InChIKey
LYLDLIOGKMDLLC-UHFFFAOYSA-N
Compound name
4-[[4-(hydroxymethyl)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08546 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09274 150.8
[M+Na]+ 249.07468 160.3
[M-H]- 225.07818 152.1
[M+NH4]+ 244.11928 163.2
[M+K]+ 265.04862 155.1
[M+H-H2O]+ 209.08272 135.3
[M+HCOO]- 271.08366 168.9
[M+CH3COO]- 285.09931 160.7
[M+Na-2H]- 247.06013 157.5
[M]+ 226.08491 144.2
[M]- 226.08601 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.