CID 486419

Chembl71659

Structural Information

Molecular Formula
C18H15ClN6O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C)Cl
InChI
InChI=1S/C18H15ClN6O/c1-10-7-13(19)8-11(2)15(10)26-18-24-16(21)23-17(25-18)22-14-5-3-12(9-20)4-6-14/h3-8H,1-2H3,(H3,21,22,23,24,25)
InChIKey
NQELXTUHYQTODI-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-chloro-2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

30
Patents

366.09958 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.10686 188.7
[M+Na]+ 389.08880 200.0
[M-H]- 365.09230 191.8
[M+NH4]+ 384.13340 195.6
[M+K]+ 405.06274 191.9
[M+H-H2O]+ 349.09684 171.1
[M+HCOO]- 411.09778 201.7
[M+CH3COO]- 425.11343 196.3
[M+Na-2H]- 387.07425 190.9
[M]+ 366.09903 185.2
[M]- 366.10013 185.2
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