CID 486413

Chembl72459

Structural Information

Molecular Formula
C16H9Br3N6O
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)OC3=C(C=C(C=C3Br)Br)Br
InChI
InChI=1S/C16H9Br3N6O/c17-9-5-11(18)13(12(19)6-9)26-16-24-14(21)23-15(25-16)22-10-3-1-8(7-20)2-4-10/h1-6H,(H3,21,22,23,24,25)
InChIKey
ACFLKRQYMVDGHR-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,6-tribromophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

537.8388 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.84608 148.7
[M+Na]+ 560.82802 156.1
[M-H]- 536.83152 150.5
[M+NH4]+ 555.87262 155.0
[M+K]+ 576.80196 140.4
[M+H-H2O]+ 520.83606 155.1
[M+HCOO]- 582.83700 159.8
[M+CH3COO]- 596.85265 156.3
[M+Na-2H]- 558.81347 153.3
[M]+ 537.83825 181.6
[M]- 537.83935 181.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe