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

literature stripe

Patent stripe

patents stripe