CID 62956279

52407-48-4

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

CCC1=C(C2=CC=CC=C2O1)CC(=O)O

InChI

InChI=1S/C12H12O3/c1-2-10-9(7-12(13)14)8-5-3-4-6-11(8)15-10/h3-6H,2,7H2,1H3,(H,13,14)

InChIKey

ZSMYNXJVEWZTLM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.07864 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe