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

literature stripe

Patent stripe

patents stripe