CID 505436

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

Structural Information

Molecular Formula
C17H11F3N6
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)CC3=C(C=CC(=C3F)F)F
InChI
InChI=1S/C17H11F3N6/c18-12-5-6-13(19)15(20)11(12)7-14-24-16(22)26-17(25-14)23-10-3-1-9(8-21)2-4-10/h1-6H,7H2,(H3,22,23,24,25,26)
InChIKey
FMXUYLPVCDJXPC-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(2,3,6-trifluorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.09973 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10701 179.5
[M+Na]+ 379.08895 190.6
[M-H]- 355.09245 179.1
[M+NH4]+ 374.13355 185.8
[M+K]+ 395.06289 182.1
[M+H-H2O]+ 339.09699 159.2
[M+HCOO]- 401.09793 194.0
[M+CH3COO]- 415.11358 186.5
[M+Na-2H]- 377.07440 181.3
[M]+ 356.09918 169.8
[M]- 356.10028 169.8
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.