CID 486414

Chembl307474

Structural Information

Molecular Formula
C16H9F3N6O
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)OC3=C(C=C(C=C3F)F)F
InChI
InChI=1S/C16H9F3N6O/c17-9-5-11(18)13(12(19)6-9)26-16-24-14(21)23-15(25-16)22-10-3-1-8(7-20)2-4-10/h1-6H,(H3,21,22,23,24,25)
InChIKey
NXZMEWKFXJJHGZ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,6-trifluorophenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

358.07898 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08626 177.8
[M+Na]+ 381.06820 188.9
[M-H]- 357.07170 177.5
[M+NH4]+ 376.11280 183.8
[M+K]+ 397.04214 181.4
[M+H-H2O]+ 341.07624 157.4
[M+HCOO]- 403.07718 192.7
[M+CH3COO]- 417.09283 185.0
[M+Na-2H]- 379.05365 180.1
[M]+ 358.07843 168.9
[M]- 358.07953 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe