CID 505430

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

Structural Information

Molecular Formula
C18H13F3N6O
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C18H13F3N6O/c19-18(20,21)28-14-3-1-2-12(8-14)9-15-25-16(23)27-17(26-15)24-13-6-4-11(10-22)5-7-13/h1-8H,9H2,(H3,23,24,25,26,27)
InChIKey
FHSNUXHEAFQLLN-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1103 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11758 187.8
[M+Na]+ 409.09952 196.8
[M-H]- 385.10302 186.8
[M+NH4]+ 404.14412 192.4
[M+K]+ 425.07346 189.4
[M+H-H2O]+ 369.10756 167.1
[M+HCOO]- 431.10850 200.6
[M+CH3COO]- 445.12415 230.9
[M+Na-2H]- 407.08497 191.2
[M]+ 386.10975 178.0
[M]- 386.11085 178.0
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.