CID 448532

4-[4-amino-6-(2,6-dichloro-phenoxy)-[1,3,5]triazin-2-ylamino]-benzonitrile

Structural Information

Molecular Formula
C16H10Cl2N6O
SMILES
C1=CC(=C(C(=C1)Cl)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl
InChI
InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)
InChIKey
NFNNMVVXXITVGD-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

372.02933 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.03661 184.5
[M+Na]+ 395.01855 196.1
[M-H]- 371.02205 186.7
[M+NH4]+ 390.06315 191.4
[M+K]+ 410.99249 187.4
[M+H-H2O]+ 355.02659 167.4
[M+HCOO]- 417.02753 193.5
[M+CH3COO]- 431.04318 191.8
[M+Na-2H]- 393.00400 187.7
[M]+ 372.02878 181.3
[M]- 372.02988 181.3
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