CID 486417

Chembl69503

Structural Information

Molecular Formula
C17H12Br2N6O
SMILES
CC1=CC(=C(C(=C1)Br)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Br
InChI
InChI=1S/C17H12Br2N6O/c1-9-6-12(18)14(13(19)7-9)26-17-24-15(21)23-16(25-17)22-11-4-2-10(8-20)3-5-11/h2-7H,1H3,(H3,21,22,23,24,25)
InChIKey
RQDRINOZMJPFLY-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dibromo-4-methylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

49
Patents

473.94394 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.95122 167.2
[M+Na]+ 496.93316 177.9
[M-H]- 472.93666 170.6
[M+NH4]+ 491.97776 174.8
[M+K]+ 512.90710 160.8
[M+H-H2O]+ 456.94120 164.5
[M+HCOO]- 518.94214 181.9
[M+CH3COO]- 532.95779 176.1
[M+Na-2H]- 494.91861 171.9
[M]+ 473.94339 192.7
[M]- 473.94449 192.7
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