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

4
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

No literature data available for this compound.

Patent stripe

patents stripe