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

3
Patents

204.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 141.8
[M+Na]+ 227.067858 151.7
[M-H]- 203.071364 146.5
[M+NH4]+ 222.112463 162.2
[M+K]+ 243.041798 149.8
[M+H-H2O]+ 187.075900 136.8
[M+HCOO]- 249.076841 164.9
[M+CH3COO]- 263.092491 183.3
[M+Na-2H]- 225.053306 147.9
[M]+ 204.07809142 146.3
[M]- 204.07918858 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

patents stripe