CID 505488

Chembl3338023

Structural Information

Molecular Formula
C18H16BrN7
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C)Br
InChI
InChI=1S/C18H16BrN7/c1-10-7-13(19)8-11(2)15(10)23-18-25-16(21)24-17(26-18)22-14-5-3-12(9-20)4-6-14/h3-8H,1-2H3,(H4,21,22,23,24,25,26)
InChIKey
PJYLYRQZWJVHDX-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

409.06506 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.07234 185.8
[M+Na]+ 432.05428 197.3
[M-H]- 408.05778 189.8
[M+NH4]+ 427.09888 193.5
[M+K]+ 448.02822 182.5
[M+H-H2O]+ 392.06232 173.2
[M+HCOO]- 454.06326 203.3
[M+CH3COO]- 468.07891 194.2
[M+Na-2H]- 430.03973 189.8
[M]+ 409.06451 195.1
[M]- 409.06561 195.1
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