CID 505440

205381-71-1

Structural Information

Molecular Formula
C18H12F4N6
SMILES
C1=CC(=C(C(=C1)F)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C(F)(F)F
InChI
InChI=1S/C18H12F4N6/c19-14-3-1-2-13(18(20,21)22)12(14)8-15-26-16(24)28-17(27-15)25-11-6-4-10(9-23)5-7-11/h1-7H,8H2,(H3,24,25,26,27,28)
InChIKey
ZAWIWXSJNNROPQ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.10596 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11324 188.0
[M+Na]+ 411.09518 198.0
[M-H]- 387.09868 186.0
[M+NH4]+ 406.13978 192.8
[M+K]+ 427.06912 189.6
[M+H-H2O]+ 371.10322 166.9
[M+HCOO]- 433.10416 199.7
[M+CH3COO]- 447.11981 232.5
[M+Na-2H]- 409.08063 190.0
[M]+ 388.10541 176.4
[M]- 388.10651 176.4
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.