CID 35224

30363-03-2

Structural Information

Molecular Formula
C21H12Br3N3
SMILES
C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)Br)Br
InChI
InChI=1S/C21H12Br3N3/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h1-12H
InChIKey
WZYVDGDZBNQVCF-UHFFFAOYSA-N
Compound name
2,4,6-tris(4-bromophenyl)-1,3,5-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

170
Patents

542.85815 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.86543 168.2
[M+Na]+ 565.84737 174.6
[M-H]- 541.85087 176.3
[M+NH4]+ 560.89197 176.4
[M+K]+ 581.82131 161.1
[M+H-H2O]+ 525.85541 182.8
[M+HCOO]- 587.85635 176.5
[M+CH3COO]- 601.87200 177.2
[M+Na-2H]- 563.83282 172.8
[M]+ 542.85760 208.7
[M]- 542.85870 208.7
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