CID 486401

Chembl71684

Structural Information

Molecular Formula
C17H11Cl3N6
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)CC3=C(C=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C17H11Cl3N6/c18-10-5-13(19)12(14(20)6-10)7-15-24-16(22)26-17(25-15)23-11-3-1-9(8-21)2-4-11/h1-6H,7H2,(H3,22,23,24,25,26)
InChIKey
SEBKQPCTEGRNCB-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(2,4,6-trichlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.01108 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.01836 192.1
[M+Na]+ 427.00030 204.1
[M-H]- 403.00380 193.1
[M+NH4]+ 422.04490 198.4
[M+K]+ 442.97424 194.4
[M+H-H2O]+ 387.00834 175.8
[M+HCOO]- 449.00928 195.7
[M+CH3COO]- 463.02493 198.4
[M+Na-2H]- 424.98575 193.0
[M]+ 404.01053 188.8
[M]- 404.01163 188.8
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.