CID 505505

4-[[4-amino-6-(2,3,6-trichlorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C16H9Cl3N6O
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)OC3=C(C=CC(=C3Cl)Cl)Cl
InChI
InChI=1S/C16H9Cl3N6O/c17-10-5-6-11(18)13(12(10)19)26-16-24-14(21)23-15(25-16)22-9-3-1-8(7-20)2-4-9/h1-6H,(H3,21,22,23,24,25)
InChIKey
PMEKXAXKAMYODG-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,3,6-trichlorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.99036 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.99764 189.5
[M+Na]+ 428.97958 201.7
[M-H]- 404.98308 190.8
[M+NH4]+ 424.02418 195.7
[M+K]+ 444.95352 193.0
[M+H-H2O]+ 388.98762 173.3
[M+HCOO]- 450.98856 193.7
[M+CH3COO]- 465.00421 196.1
[M+Na-2H]- 426.96503 191.0
[M]+ 405.98981 187.1
[M]- 405.99091 187.1
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.