CID 488785

4-[[4-[2,6-dichloro-4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C18H10Cl2F3N5O
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)NC3=C(C=C(C=C3Cl)OC(F)(F)F)Cl
InChI
InChI=1S/C18H10Cl2F3N5O/c19-13-7-12(29-18(21,22)23)8-14(20)16(13)27-15-5-6-25-17(28-15)26-11-3-1-10(9-24)2-4-11/h1-8H,(H2,25,26,27,28)
InChIKey
QATGXJWJNFUAGP-UHFFFAOYSA-N
Compound name
4-[[4-[2,6-dichloro-4-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

439.02145 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.02873 195.0
[M+Na]+ 462.01067 206.5
[M-H]- 438.01417 195.4
[M+NH4]+ 457.05527 201.0
[M+K]+ 477.98461 197.1
[M+H-H2O]+ 422.01871 176.4
[M+HCOO]- 484.01965 201.3
[M+CH3COO]- 498.03530 236.4
[M+Na-2H]- 459.99612 197.4
[M]+ 439.02090 190.0
[M]- 439.02200 190.0
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.