CID 135565181

Iowh-032

Structural Information

Molecular Formula
C22H15Br2N3O4
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C3=NC(=NO3)C4=CC(=C(C(=C4)Br)O)Br
InChI
InChI=1S/C22H15Br2N3O4/c23-17-10-14(11-18(24)19(17)28)20-26-22(31-27-20)21(29)25-12-13-6-8-16(9-7-13)30-15-4-2-1-3-5-15/h1-11,28H,12H2,(H,25,29)
InChIKey
DSFNLJXHXBIKDS-UHFFFAOYSA-N
Compound name
3-(3,5-dibromo-4-hydroxyphenyl)-N-[(4-phenoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

50
Patents

542.94293 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.95021 196.9
[M+Na]+ 565.93215 204.5
[M-H]- 541.93565 208.1
[M+NH4]+ 560.97675 204.7
[M+K]+ 581.90609 191.0
[M+H-H2O]+ 525.94019 201.8
[M+HCOO]- 587.94113 210.0
[M+CH3COO]- 601.95678 206.7
[M+Na-2H]- 563.91760 199.1
[M]+ 542.94238 232.2
[M]- 542.94348 232.2
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

patents stripe