CID 486415

Chembl305805

Structural Information

Molecular Formula
C16H9Cl2FN6O
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)OC3=C(C=C(C=C3Cl)F)Cl
InChI
InChI=1S/C16H9Cl2FN6O/c17-11-5-9(19)6-12(18)13(11)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
MJQHSKQGMFRLRG-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dichloro-4-fluorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.02718 185.4
[M+Na]+ 413.00912 197.7
[M-H]- 389.01262 186.7
[M+NH4]+ 408.05372 191.9
[M+K]+ 428.98306 188.9
[M+H-H2O]+ 373.01716 167.8
[M+HCOO]- 435.01810 193.6
[M+CH3COO]- 449.03375 192.6
[M+Na-2H]- 410.99457 187.6
[M]+ 390.01935 181.8
[M]- 390.02045 181.8
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

No patent data available for this compound.