CID 488774

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

Structural Information

Molecular Formula
C18H10Cl2F3N5
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)NC3=C(C=C(C=C3Cl)C(F)(F)F)Cl
InChI
InChI=1S/C18H10Cl2F3N5/c19-13-7-11(18(21,22)23)8-14(20)16(13)27-15-5-6-25-17(28-15)26-12-3-1-10(9-24)2-4-12/h1-8H,(H2,25,26,27,28)
InChIKey
GZHZZSSHNAJANR-UHFFFAOYSA-N
Compound name
4-[[4-[2,6-dichloro-4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

423.02655 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.03383 193.7
[M+Na]+ 446.01577 205.4
[M-H]- 422.01927 194.0
[M+NH4]+ 441.06037 200.3
[M+K]+ 461.98971 195.2
[M+H-H2O]+ 406.02381 175.2
[M+HCOO]- 468.02475 199.8
[M+CH3COO]- 482.04040 200.0
[M+Na-2H]- 444.00122 195.8
[M]+ 423.02600 187.4
[M]- 423.02710 187.4
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.