CID 505481

Chembl3338022

Structural Information

Molecular Formula
C18H17N7
SMILES
CC1=C(C(=CC=C1)C)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C18H17N7/c1-11-4-3-5-12(2)15(11)22-18-24-16(20)23-17(25-18)21-14-8-6-13(10-19)7-9-14/h3-9H,1-2H3,(H4,20,21,22,23,24,25)
InChIKey
GUVPBHDDZCZTQO-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

331.15454 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16182 183.4
[M+Na]+ 354.14376 192.5
[M-H]- 330.14726 186.4
[M+NH4]+ 349.18836 190.2
[M+K]+ 370.11770 185.2
[M+H-H2O]+ 314.15180 165.2
[M+HCOO]- 376.15274 201.2
[M+CH3COO]- 390.16839 190.6
[M+Na-2H]- 352.12921 187.3
[M]+ 331.15399 175.8
[M]- 331.15509 175.8
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