CID 505504

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

Structural Information

Molecular Formula
C16H7Cl5N6O
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)OC3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C16H7Cl5N6O/c17-8-9(18)11(20)13(12(21)10(8)19)28-16-26-14(23)25-15(27-16)24-7-3-1-6(5-22)2-4-7/h1-4H,(H3,23,24,25,26,27)
InChIKey
VQOYGTDXYHRKII-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,3,4,5,6-pentachlorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.91238 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.91966 199.1
[M+Na]+ 496.90160 210.8
[M-H]- 472.90510 197.4
[M+NH4]+ 491.94620 203.0
[M+K]+ 512.87554 203.7
[M+H-H2O]+ 456.90964 184.7
[M+HCOO]- 518.91058 193.5
[M+CH3COO]- 532.92623 203.2
[M+Na-2H]- 494.88705 196.6
[M]+ 473.91183 195.8
[M]- 473.91293 195.8
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.