CID 2113901

2-(6,7-dimethyl-1-benzofuran-3-yl)acetic acid

Structural Information

Molecular Formula
C12H12O3
SMILES
CC1=C(C2=C(C=C1)C(=CO2)CC(=O)O)C
InChI
InChI=1S/C12H12O3/c1-7-3-4-10-9(5-11(13)14)6-15-12(10)8(7)2/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKey
XAWXMMAWTRIWER-UHFFFAOYSA-N
Compound name
2-(6,7-dimethyl-1-benzofuran-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

12
Patents

204.07864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 141.2
[M+Na]+ 227.06786 152.1
[M-H]- 203.07136 146.4
[M+NH4]+ 222.11246 162.0
[M+K]+ 243.04180 150.2
[M+H-H2O]+ 187.07590 136.5
[M+HCOO]- 249.07684 164.3
[M+CH3COO]- 263.09249 184.5
[M+Na-2H]- 225.05331 146.7
[M]+ 204.07809 146.2
[M]- 204.07919 146.2
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