CID 3009694

Chembl171569

Structural Information

Molecular Formula
C9H5BrO3
SMILES
CC1=CC2=C(O1)C(=O)C=C(C2=O)Br
InChI
InChI=1S/C9H5BrO3/c1-4-2-5-8(12)6(10)3-7(11)9(5)13-4/h2-3H,1H3
InChIKey
UDSZYWMOVIWQKS-UHFFFAOYSA-N
Compound name
5-bromo-2-methyl-1-benzofuran-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

239.94221 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.949486 140.7
[M+Na]+ 262.931428 155.5
[M-H]- 238.934934 149.6
[M+NH4]+ 257.976033 164.1
[M+K]+ 278.905368 145.9
[M+H-H2O]+ 222.939470 142.2
[M+HCOO]- 284.940411 162.0
[M+CH3COO]- 298.956061 188.3
[M+Na-2H]- 260.916876 147.7
[M]+ 239.94166142 162.1
[M]- 239.94275858 162.1
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

No patent data available for this compound.