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

79
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

literature stripe

Patent stripe

patents stripe