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]+ 240.94949 140.7
[M+Na]+ 262.93143 155.5
[M-H]- 238.93493 149.6
[M+NH4]+ 257.97603 164.1
[M+K]+ 278.90537 145.9
[M+H-H2O]+ 222.93947 142.2
[M+HCOO]- 284.94041 162.0
[M+CH3COO]- 298.95606 188.3
[M+Na-2H]- 260.91688 147.7
[M]+ 239.94166 162.1
[M]- 239.94276 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.