CID 28804231

3-[5-(2-bromophenyl)furan-2-yl]propanoic acid

Structural Information

Molecular Formula
C13H11BrO3
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)CCC(=O)O)Br
InChI
InChI=1S/C13H11BrO3/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)
InChIKey
RIIOKEGADFKSIM-UHFFFAOYSA-N
Compound name
3-[5-(2-bromophenyl)furan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.98917 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.99645 160.2
[M+Na]+ 316.97839 171.3
[M-H]- 292.98189 169.1
[M+NH4]+ 312.02299 179.1
[M+K]+ 332.95233 161.1
[M+H-H2O]+ 276.98643 160.1
[M+HCOO]- 338.98737 180.6
[M+CH3COO]- 353.00302 194.4
[M+Na-2H]- 314.96384 164.7
[M]+ 293.98862 180.6
[M]- 293.98972 180.6
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

No patent data available for this compound.