CID 65670887

461663-79-6

Structural Information

Molecular Formula
C9H5BrO3
SMILES
C1=CC2=C(C=C1Br)C(=CO2)C(=O)O
InChI
InChI=1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4H,(H,11,12)
InChIKey
MZQBOTQXGIKNEO-UHFFFAOYSA-N
Compound name
5-bromo-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

239.94221 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.949486 141.9
[M+Na]+ 262.931428 155.8
[M-H]- 238.934934 149.5
[M+NH4]+ 257.976033 164.3
[M+K]+ 278.905368 146.1
[M+H-H2O]+ 222.939470 143.1
[M+HCOO]- 284.940411 163.4
[M+CH3COO]- 298.956061 184.7
[M+Na-2H]- 260.916876 150.2
[M]+ 239.94166142 163.6
[M]- 239.94275858 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe