CID 4431041

74556-58-4

Structural Information

Molecular Formula
C12H9BrO4
SMILES
C1=CC(=CC=C1OCC2=CC=C(O2)C(=O)O)Br
InChI
InChI=1S/C12H9BrO4/c13-8-1-3-9(4-2-8)16-7-10-5-6-11(17-10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey
OPOBLZKJGHHTAA-UHFFFAOYSA-N
Compound name
5-[(4-bromophenoxy)methyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.9684 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.97568 157.9
[M+Na]+ 318.95762 169.2
[M-H]- 294.96112 166.9
[M+NH4]+ 314.00222 176.6
[M+K]+ 334.93156 159.7
[M+H-H2O]+ 278.96566 157.7
[M+HCOO]- 340.96660 178.7
[M+CH3COO]- 354.98225 193.6
[M+Na-2H]- 316.94307 163.0
[M]+ 295.96785 179.3
[M]- 295.96895 179.3
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