CID 486454

Chembl302542

Structural Information

Molecular Formula
C17H11Br2N5O
SMILES
CC1=CC(=C(C(=C1)Br)OC2=NC=NC(=N2)NC3=CC=C(C=C3)C#N)Br
InChI
InChI=1S/C17H11Br2N5O/c1-10-6-13(18)15(14(19)7-10)25-17-22-9-21-16(24-17)23-12-4-2-11(8-20)3-5-12/h2-7,9H,1H3,(H,21,22,23,24)
InChIKey
BKIXQPSDWNBPMA-UHFFFAOYSA-N
Compound name
4-[[4-(2,6-dibromo-4-methylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.93304 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.94032 162.4
[M+Na]+ 481.92226 173.7
[M-H]- 457.92576 166.2
[M+NH4]+ 476.96686 171.0
[M+K]+ 497.89620 157.0
[M+H-H2O]+ 441.93030 160.7
[M+HCOO]- 503.93124 177.2
[M+CH3COO]- 517.94689 172.1
[M+Na-2H]- 479.90771 168.4
[M]+ 458.93249 189.2
[M]- 458.93359 189.2
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.