CID 505509

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

Structural Information

Molecular Formula
C18H13Br3N6O
SMILES
CC1=C(C(=C(C(=C1Br)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Br)C)Br
InChI
InChI=1S/C18H13Br3N6O/c1-8-12(19)9(2)14(21)15(13(8)20)28-18-26-16(23)25-17(27-18)24-11-5-3-10(7-22)4-6-11/h3-6H,1-2H3,(H3,23,24,25,26,27)
InChIKey
UFKSQHYMDZXFHG-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,6-tribromo-3,5-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.8701 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.87738 154.6
[M+Na]+ 588.85932 162.1
[M-H]- 564.86282 156.5
[M+NH4]+ 583.90392 160.4
[M+K]+ 604.83326 146.3
[M+H-H2O]+ 548.86736 160.5
[M+HCOO]- 610.86830 165.1
[M+CH3COO]- 624.88395 161.9
[M+Na-2H]- 586.84477 157.7
[M]+ 565.86955 187.9
[M]- 565.87065 187.9
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.