CID 505523

Schembl17110683

Structural Information

Molecular Formula
C16H8F5N7
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)NC3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C16H8F5N7/c17-8-9(18)11(20)13(12(21)10(8)19)25-16-27-14(23)26-15(28-16)24-7-3-1-6(5-22)2-4-7/h1-4H,(H4,23,24,25,26,27,28)
InChIKey
YIXLORDWXZCLIZ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,3,4,5,6-pentafluoroanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

393.07614 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.08342 183.6
[M+Na]+ 416.06536 195.4
[M-H]- 392.06886 181.4
[M+NH4]+ 411.10996 188.4
[M+K]+ 432.03930 187.2
[M+H-H2O]+ 376.07340 162.0
[M+HCOO]- 438.07434 197.3
[M+CH3COO]- 452.08999 189.8
[M+Na-2H]- 414.05081 183.9
[M]+ 393.07559 171.8
[M]- 393.07669 171.8
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

patents stripe