CID 488769

4-[[4-(2,4,6-trichlorophenoxy)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C17H9Cl3N4O
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)OC3=C(C=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C17H9Cl3N4O/c18-11-7-13(19)16(14(20)8-11)25-15-5-6-22-17(24-15)23-12-3-1-10(9-21)2-4-12/h1-8H,(H,22,23,24)
InChIKey
DVOOBPQQBJTFFP-UHFFFAOYSA-N
Compound name
4-[[4-(2,4,6-trichlorophenoxy)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.9842 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.99148 185.6
[M+Na]+ 412.97342 198.4
[M-H]- 388.97692 188.6
[M+NH4]+ 408.01802 194.2
[M+K]+ 428.94736 188.8
[M+H-H2O]+ 372.98146 170.2
[M+HCOO]- 434.98240 190.7
[M+CH3COO]- 448.99805 193.3
[M+Na-2H]- 410.95887 187.9
[M]+ 389.98365 184.5
[M]- 389.98475 184.5
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.