CID 486453

Chembl73008

Structural Information

Molecular Formula
C19H17N5O
SMILES
CC1=CC(=C(C(=C1)C)OC2=NC=NC(=N2)NC3=CC=C(C=C3)C#N)C
InChI
InChI=1S/C19H17N5O/c1-12-8-13(2)17(14(3)9-12)25-19-22-11-21-18(24-19)23-16-6-4-15(10-20)5-7-16/h4-9,11H,1-3H3,(H,21,22,23,24)
InChIKey
QNDPLYPIHCKRQY-UHFFFAOYSA-N
Compound name
4-[[4-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

331.1433 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15058 180.8
[M+Na]+ 354.13252 191.2
[M-H]- 330.13602 184.2
[M+NH4]+ 349.17712 188.5
[M+K]+ 370.10646 183.9
[M+H-H2O]+ 314.14056 162.5
[M+HCOO]- 376.14150 197.4
[M+CH3COO]- 390.15715 188.9
[M+Na-2H]- 352.11797 184.3
[M]+ 331.14275 176.7
[M]- 331.14385 176.7
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