CID 486410

Chembl421114

Structural Information

Molecular Formula
C18H16N6O
SMILES
CC1=C(C(=CC=C1)C)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C18H16N6O/c1-11-4-3-5-12(2)15(11)25-18-23-16(20)22-17(24-18)21-14-8-6-13(10-19)7-9-14/h3-9H,1-2H3,(H3,20,21,22,23,24)
InChIKey
OEBVKUXFJFYGMH-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

53
Patents

332.13855 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14583 181.9
[M+Na]+ 355.12777 191.7
[M-H]- 331.13127 184.9
[M+NH4]+ 350.17237 188.9
[M+K]+ 371.10171 184.7
[M+H-H2O]+ 315.13581 163.7
[M+HCOO]- 377.13675 199.1
[M+CH3COO]- 391.15240 189.6
[M+Na-2H]- 353.11322 185.4
[M]+ 332.13800 176.0
[M]- 332.13910 176.0
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.