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]+ 390.00746 189.5
[M+Na]+ 411.98940 201.5
[M-H]- 387.99290 192.1
[M+NH4]+ 407.03400 197.7
[M+K]+ 427.96334 191.4
[M+H-H2O]+ 371.99744 174.1
[M+HCOO]- 433.99838 195.1
[M+CH3COO]- 448.01403 196.6
[M+Na-2H]- 409.97485 191.8
[M]+ 388.99963 186.7
[M]- 389.00073 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.