CID 505526

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

Structural Information

Molecular Formula
C17H10Cl2F3N7
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)NC3=C(C=C(C=C3Cl)C(F)(F)F)Cl
InChI
InChI=1S/C17H10Cl2F3N7/c18-11-5-9(17(20,21)22)6-12(19)13(11)26-16-28-14(24)27-15(29-16)25-10-3-1-8(7-23)2-4-10/h1-6H,(H4,24,25,26,27,28,29)
InChIKey
SFGYRUPWQBXQMJ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[2,6-dichloro-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.03268 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.03996 197.3
[M+Na]+ 462.02190 208.6
[M-H]- 438.02540 196.2
[M+NH4]+ 457.06650 201.7
[M+K]+ 477.99584 199.3
[M+H-H2O]+ 422.02994 178.2
[M+HCOO]- 484.03088 202.7
[M+CH3COO]- 498.04653 202.6
[M+Na-2H]- 460.00735 199.0
[M]+ 439.03213 190.0
[M]- 439.03323 190.0
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.