CID 744897

62806-35-3

Structural Information

Molecular Formula
C13H9BrO3
SMILES
C1=CC(=CC=C1C2=CC=C(O2)/C=C/C(=O)O)Br
InChI
InChI=1S/C13H9BrO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
InChIKey
UWJPYZVCZQFJDI-SOFGYWHQSA-N
Compound name
(E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

291.9735 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.98078 159.0
[M+Na]+ 314.96272 170.5
[M-H]- 290.96622 168.0
[M+NH4]+ 310.00732 178.0
[M+K]+ 330.93666 159.7
[M+H-H2O]+ 274.97076 159.0
[M+HCOO]- 336.97170 179.6
[M+CH3COO]- 350.98735 193.1
[M+Na-2H]- 312.94817 163.6
[M]+ 291.97295 178.7
[M]- 291.97405 178.7
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

patents stripe