CID 486411

Chembl268935

Structural Information

Molecular Formula
C18H16N6O3
SMILES
COC1=C(C(=CC=C1)OC)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C18H16N6O3/c1-25-13-4-3-5-14(26-2)15(13)27-18-23-16(20)22-17(24-18)21-12-8-6-11(10-19)7-9-12/h3-9H,1-2H3,(H3,20,21,22,23,24)
InChIKey
HCWYQCZWJORIDS-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dimethoxyphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.1284 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.13568 185.2
[M+Na]+ 387.11762 194.4
[M-H]- 363.12112 188.2
[M+NH4]+ 382.16222 190.8
[M+K]+ 403.09156 188.9
[M+H-H2O]+ 347.12566 166.5
[M+HCOO]- 409.12660 202.6
[M+CH3COO]- 423.14225 229.1
[M+Na-2H]- 385.10307 189.0
[M]+ 364.12785 181.6
[M]- 364.12895 181.6
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

No patent data available for this compound.