CID 2393677

2-(6-ethyl-1-benzofuran-3-yl)acetic acid

Structural Information

Molecular Formula
C12H12O3
SMILES
CCC1=CC2=C(C=C1)C(=CO2)CC(=O)O
InChI
InChI=1S/C12H12O3/c1-2-8-3-4-10-9(6-12(13)14)7-15-11(10)5-8/h3-5,7H,2,6H2,1H3,(H,13,14)
InChIKey
MOTXOTFUYMRIER-UHFFFAOYSA-N
Compound name
2-(6-ethyl-1-benzofuran-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

204.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 141.8
[M+Na]+ 227.06786 151.7
[M-H]- 203.07136 146.5
[M+NH4]+ 222.11246 162.2
[M+K]+ 243.04180 149.8
[M+H-H2O]+ 187.07590 136.8
[M+HCOO]- 249.07684 164.9
[M+CH3COO]- 263.09249 183.3
[M+Na-2H]- 225.05331 147.9
[M]+ 204.07809 146.3
[M]- 204.07919 146.3
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

No patent data available for this compound.