CID 4736977

129354-89-8

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

CC1=CC2=C(C=C1)OC=C2CC(=O)O

InChI

InChI=1S/C11H10O3/c1-7-2-3-10-9(4-7)8(6-14-10)5-11(12)13/h2-4,6H,5H2,1H3,(H,12,13)

InChIKey

DUMCTHVOZLFMDK-UHFFFAOYSA-N

Compound name

2-(5-methyl-1-benzofuran-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 190.06299 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	191.07027	136.9
[M+Na]+	213.05221	147.3
[M-H]-	189.05571	141.8
[M+NH4]+	208.09681	157.9
[M+K]+	229.02615	145.6
[M+H-H2O]+	173.06025	132.1
[M+HCOO]-	235.06119	160.3
[M+CH3COO]-	249.07684	180.3
[M+Na-2H]-	211.03766	143.6
[M]+	190.06244	141.1
[M]-	190.06354	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe