CID 486451

Chembl306385

Structural Information

Molecular Formula
C18H15BrN6
SMILES
CC1=CC(=CC(=C1NC2=NC=NC(=N2)NC3=CC=C(C=C3)C#N)C)Br
InChI
InChI=1S/C18H15BrN6/c1-11-7-14(19)8-12(2)16(11)24-18-22-10-21-17(25-18)23-15-5-3-13(9-20)4-6-15/h3-8,10H,1-2H3,(H2,21,22,23,24,25)
InChIKey
WLNIDUMUEAHJOC-UHFFFAOYSA-N
Compound name
4-[[4-(4-bromo-2,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.05417 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06145 180.8
[M+Na]+ 417.04339 192.8
[M-H]- 393.04689 185.0
[M+NH4]+ 412.08799 189.5
[M+K]+ 433.01733 177.9
[M+H-H2O]+ 377.05143 168.7
[M+HCOO]- 439.05237 198.3
[M+CH3COO]- 453.06802 189.9
[M+Na-2H]- 415.02884 186.1
[M]+ 394.05362 191.4
[M]- 394.05472 191.4
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

No patent data available for this compound.