CID 2333

Benzbromarone

Structural Information

Molecular Formula
C17H12Br2O3
SMILES
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br
InChI
InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChIKey
WHQCHUCQKNIQEC-UHFFFAOYSA-N
Compound name
(3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

630
References

11419
Patents

421.9153 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.92258 175.9
[M+Na]+ 444.90452 187.4
[M-H]- 420.90802 185.9
[M+NH4]+ 439.94912 191.9
[M+K]+ 460.87846 173.3
[M+H-H2O]+ 404.91256 183.7
[M+HCOO]- 466.91350 190.5
[M+CH3COO]- 480.92915 188.8
[M+Na-2H]- 442.88997 179.3
[M]+ 421.91475 213.1
[M]- 421.91585 213.1
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