CID 486375

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

Structural Information

Molecular Formula
C17H11Cl3N6
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=CC(=N2)NC3=C(C=C(C=C3Cl)Cl)Cl)N
InChI
InChI=1S/C17H11Cl3N6/c18-10-5-12(19)16(13(20)6-10)25-15-7-14(22)24-17(26-15)23-11-3-1-9(8-21)2-4-11/h1-7H,(H4,22,23,24,25,26)
InChIKey
SJOWHUWGOQZZQK-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,6-trichloroanilino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.01108 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.01836 196.1
[M+Na]+ 427.00030 207.9
[M-H]- 403.00380 198.6
[M+NH4]+ 422.04490 203.5
[M+K]+ 442.97424 198.2
[M+H-H2O]+ 387.00834 181.0
[M+HCOO]- 449.00928 202.1
[M+CH3COO]- 463.02493 202.6
[M+Na-2H]- 424.98575 197.1
[M]+ 404.01053 192.4
[M]- 404.01163 192.4
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.