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

literature stripe

Patent stripe

patents stripe