CID 486416

Chembl73044

Structural Information

Molecular Formula
C17H12BrClN6O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl)Br
InChI
InChI=1S/C17H12BrClN6O/c1-9-6-11(18)7-13(19)14(9)26-17-24-15(21)23-16(25-17)22-12-4-2-10(8-20)3-5-12/h2-7H,1H3,(H3,21,22,23,24,25)
InChIKey
UXODCBBILPXHTQ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-bromo-2-chloro-6-methylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

429.99445 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.00173 185.2
[M+Na]+ 452.98367 198.9
[M-H]- 428.98717 189.3
[M+NH4]+ 448.02827 193.4
[M+K]+ 468.95761 183.4
[M+H-H2O]+ 412.99171 173.7
[M+HCOO]- 474.99265 198.6
[M+CH3COO]- 489.00830 194.3
[M+Na-2H]- 450.96912 189.1
[M]+ 429.99390 198.0
[M]- 429.99500 198.0
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