CID 505439

205381-69-7

Structural Information

Molecular Formula
C19H12F6N6
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)CC3=C(C=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C19H12F6N6/c20-18(21,22)12-3-6-14(19(23,24)25)11(7-12)8-15-29-16(27)31-17(30-15)28-13-4-1-10(9-26)2-5-13/h1-7H,8H2,(H3,27,28,29,30,31)
InChIKey
FOWHEFJZOUFWHJ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[[2,5-bis(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

438.10275 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11003 197.9
[M+Na]+ 461.09197 207.5
[M-H]- 437.09547 193.6
[M+NH4]+ 456.13657 200.7
[M+K]+ 477.06591 199.1
[M+H-H2O]+ 421.10001 175.5
[M+HCOO]- 483.10095 205.8
[M+CH3COO]- 497.11660 239.7
[M+Na-2H]- 459.07742 199.0
[M]+ 438.10220 183.8
[M]- 438.10330 183.8
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.