CID 505535

4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxy-phenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C16H8F4N6O2
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)OC3=C(C(=C(C(=C3F)F)O)F)F
InChI
InChI=1S/C16H8F4N6O2/c17-8-10(19)13(11(20)9(18)12(8)27)28-16-25-14(22)24-15(26-16)23-7-3-1-6(5-21)2-4-7/h1-4,27H,(H3,22,23,24,25,26)
InChIKey
IUPZKFLFKIXCHR-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.06448 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.07176 183.8
[M+Na]+ 415.05370 195.7
[M-H]- 391.05720 181.8
[M+NH4]+ 410.09830 188.3
[M+K]+ 431.02764 188.3
[M+H-H2O]+ 375.06174 163.2
[M+HCOO]- 437.06268 196.6
[M+CH3COO]- 451.07833 232.9
[M+Na-2H]- 413.03915 183.8
[M]+ 392.06393 174.3
[M]- 392.06503 174.3
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.