CID 49768578

4-(4-phenoxypyrimidin-2-ylamino)benzonitrile

Structural Information

Molecular Formula
C17H12N4O
SMILES
C1=CC=C(C=C1)OC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C17H12N4O/c18-12-13-6-8-14(9-7-13)20-17-19-11-10-16(21-17)22-15-4-2-1-3-5-15/h1-11H,(H,19,20,21)
InChIKey
YZDSKGAPERQAEU-UHFFFAOYSA-N
Compound name
4-[(4-phenoxypyrimidin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.1011 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10838 168.7
[M+Na]+ 311.09032 178.0
[M-H]- 287.09382 172.8
[M+NH4]+ 306.13492 178.5
[M+K]+ 327.06426 170.6
[M+H-H2O]+ 271.09836 151.1
[M+HCOO]- 333.09930 187.3
[M+CH3COO]- 347.11495 177.6
[M+Na-2H]- 309.07577 175.2
[M]+ 288.10055 162.6
[M]- 288.10165 162.6
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.