CID 21818932

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

Structural Information

Molecular Formula
C13H11ClO3
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)CCC(=O)O)Cl
InChI
InChI=1S/C13H11ClO3/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
GZJKVQGICNQLGL-UHFFFAOYSA-N
Compound name
3-[5-(2-chlorophenyl)furan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.03967 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.04695 153.3
[M+Na]+ 273.02889 162.5
[M-H]- 249.03239 159.8
[M+NH4]+ 268.07349 171.2
[M+K]+ 289.00283 158.6
[M+H-H2O]+ 233.03693 147.9
[M+HCOO]- 295.03787 171.6
[M+CH3COO]- 309.05352 188.5
[M+Na-2H]- 271.01434 156.7
[M]+ 250.03912 157.4
[M]- 250.04022 157.4
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.