CID 505448

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

Structural Information

Molecular Formula
C21H17F3N4O
SMILES
CC1=CC(=C(C(=C1)C)OC2=NC(=NC(=C2)C(F)(F)F)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C21H17F3N4O/c1-12-8-13(2)19(14(3)9-12)29-18-10-17(21(22,23)24)27-20(28-18)26-16-6-4-15(11-25)5-7-16/h4-10H,1-3H3,(H,26,27,28)
InChIKey
GYPTXAGQSOCHMA-UHFFFAOYSA-N
Compound name
4-[[4-(trifluoromethyl)-6-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13544 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14272 195.0
[M+Na]+ 421.12466 205.7
[M-H]- 397.12816 196.3
[M+NH4]+ 416.16926 201.6
[M+K]+ 437.09860 197.9
[M+H-H2O]+ 381.13270 175.2
[M+HCOO]- 443.13364 208.0
[M+CH3COO]- 457.14929 234.5
[M+Na-2H]- 419.11011 195.6
[M]+ 398.13489 187.9
[M]- 398.13599 187.9
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.