CID 486409

Chembl71521

Structural Information

Molecular Formula
C19H18N6O
SMILES
CC1=CC(=C(C(=C1)C)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C
InChI
InChI=1S/C19H18N6O/c1-11-8-12(2)16(13(3)9-11)26-19-24-17(21)23-18(25-19)22-15-6-4-14(10-20)5-7-15/h4-9H,1-3H3,(H3,21,22,23,24,25)
InChIKey
CDMKXIMAQHVWRQ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

50
Patents

346.1542 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16148 186.8
[M+Na]+ 369.14342 197.0
[M-H]- 345.14692 190.1
[M+NH4]+ 364.18802 193.6
[M+K]+ 385.11736 190.0
[M+H-H2O]+ 329.15146 168.6
[M+HCOO]- 391.15240 203.7
[M+CH3COO]- 405.16805 194.4
[M+Na-2H]- 367.12887 189.1
[M]+ 346.15365 181.6
[M]- 346.15475 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.