CID 165693553

3-(4-bromofuran-2-yl)propanoic acid

Structural Information

Molecular Formula
C7H7BrO3
SMILES
C1=C(OC=C1Br)CCC(=O)O
InChI
InChI=1S/C7H7BrO3/c8-5-3-6(11-4-5)1-2-7(9)10/h3-4H,1-2H2,(H,9,10)
InChIKey
ZCHCBTRTPMJITD-UHFFFAOYSA-N
Compound name
3-(4-bromofuran-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.95786 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.965136 139.6
[M+Na]+ 240.947078 151.3
[M-H]- 216.950584 145.4
[M+NH4]+ 235.991683 161.4
[M+K]+ 256.921018 142.2
[M+H-H2O]+ 200.955120 140.2
[M+HCOO]- 262.956061 160.3
[M+CH3COO]- 276.971711 180.6
[M+Na-2H]- 238.932526 145.8
[M]+ 217.95731142 159.8
[M]- 217.95840858 159.8
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.