CID 11183862

2-(2-acetyl-6-methyl-1-benzofuran-3-yl)acetic acid

Structural Information

Molecular Formula
C13H12O4
SMILES
CC1=CC2=C(C=C1)C(=C(O2)C(=O)C)CC(=O)O
InChI
InChI=1S/C13H12O4/c1-7-3-4-9-10(6-12(15)16)13(8(2)14)17-11(9)5-7/h3-5H,6H2,1-2H3,(H,15,16)
InChIKey
OKUHJKCNINJNLA-UHFFFAOYSA-N
Compound name
2-(2-acetyl-6-methyl-1-benzofuran-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.07356 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08084 148.0
[M+Na]+ 255.06278 158.2
[M-H]- 231.06628 153.1
[M+NH4]+ 250.10738 167.3
[M+K]+ 271.03672 156.6
[M+H-H2O]+ 215.07082 143.1
[M+HCOO]- 277.07176 170.1
[M+CH3COO]- 291.08741 189.8
[M+Na-2H]- 253.04823 151.8
[M]+ 232.07301 153.4
[M]- 232.07411 153.4
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

No patent data available for this compound.