CID 7131591

3-(1-benzofuran-2-yl)propanoic acid

Structural Information

Molecular Formula
C11H10O3
SMILES
C1=CC=C2C(=C1)C=C(O2)CCC(=O)O
InChI
InChI=1S/C11H10O3/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)
InChIKey
RSCSQNQHINMHDE-UHFFFAOYSA-N
Compound name
3-(1-benzofuran-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

190.06299 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.07027 137.3
[M+Na]+ 213.05221 146.8
[M-H]- 189.05571 141.9
[M+NH4]+ 208.09681 158.0
[M+K]+ 229.02615 145.1
[M+H-H2O]+ 173.06025 132.3
[M+HCOO]- 235.06119 160.8
[M+CH3COO]- 249.07684 179.1
[M+Na-2H]- 211.03766 144.7
[M]+ 190.06244 141.1
[M]- 190.06354 141.1
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