CID 486418

Chembl302791

Structural Information

Molecular Formula
C18H15BrN6O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C)Br
InChI
InChI=1S/C18H15BrN6O/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
LQDCOTCWKMZSAX-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-bromo-2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

410.04907 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.05635 184.4
[M+Na]+ 433.03829 196.7
[M-H]- 409.04179 188.5
[M+NH4]+ 428.08289 192.4
[M+K]+ 449.01223 182.4
[M+H-H2O]+ 393.04633 172.2
[M+HCOO]- 455.04727 201.4
[M+CH3COO]- 469.06292 193.3
[M+Na-2H]- 431.02374 188.1
[M]+ 410.04852 195.5
[M]- 410.04962 195.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.