CID 488767

4-[[4-(2,4,6-trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile

Structural Information

Molecular Formula
C20H18N4O
SMILES
CC1=CC(=C(C(=C1)C)OC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C20H18N4O/c1-13-10-14(2)19(15(3)11-13)25-18-8-9-22-20(24-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H,22,23,24)
InChIKey
FOAAECKTFHPTHX-UHFFFAOYSA-N
Compound name
4-[[4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

101
Patents

330.14807 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15535 182.4
[M+Na]+ 353.13729 192.8
[M-H]- 329.14079 187.2
[M+NH4]+ 348.18189 191.6
[M+K]+ 369.11123 185.3
[M+H-H2O]+ 313.14533 164.9
[M+HCOO]- 375.14627 200.1
[M+CH3COO]- 389.16192 191.0
[M+Na-2H]- 351.12274 185.3
[M]+ 330.14752 178.3
[M]- 330.14862 178.3
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.