CID 488799

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

Structural Information

Molecular Formula
C17H10Cl3N5
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC=C2)NC3=C(C=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C17H10Cl3N5/c18-11-7-13(19)16(14(20)8-11)25-17-22-6-5-15(24-17)23-12-3-1-10(9-21)2-4-12/h1-8H,(H2,22,23,24,25)
InChIKey
FTQCJQNOCNZVLL-UHFFFAOYSA-N
Compound name
4-[[2-(2,4,6-trichloroanilino)pyrimidin-4-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.00018 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.007456 189.5
[M+Na]+ 411.989398 201.5
[M-H]- 387.992904 192.1
[M+NH4]+ 407.034003 197.7
[M+K]+ 427.963338 191.4
[M+H-H2O]+ 371.997440 174.1
[M+HCOO]- 433.998381 195.1
[M+CH3COO]- 448.014031 196.6
[M+Na-2H]- 409.974846 191.8
[M]+ 388.99963142 186.7
[M]- 389.00072858 186.7
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.