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]+ 233.080836 148.0
[M+Na]+ 255.062778 158.2
[M-H]- 231.066284 153.1
[M+NH4]+ 250.107383 167.3
[M+K]+ 271.036718 156.6
[M+H-H2O]+ 215.070820 143.1
[M+HCOO]- 277.071761 170.1
[M+CH3COO]- 291.087411 189.8
[M+Na-2H]- 253.048226 151.8
[M]+ 232.07301142 153.4
[M]- 232.07410858 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.