CID 361591

Nsc624772

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

COC1=CC2=C(C=C1)OC=C2CCC(=O)O

InChI

InChI=1S/C12H12O4/c1-15-9-3-4-11-10(6-9)8(7-16-11)2-5-12(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)

InChIKey

VZPMUJFKNXHPCE-UHFFFAOYSA-N

Compound name

3-(5-methoxy-1-benzofuran-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 220.07356 Da
Monoisotopic Mass: 2.1
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]+	221.080836	144.7
[M+Na]+	243.062778	154.4
[M-H]-	219.066284	149.4
[M+NH4]+	238.107383	164.3
[M+K]+	259.036718	153.1
[M+H-H2O]+	203.070820	139.5
[M+HCOO]-	265.071761	168.0
[M+CH3COO]-	279.087411	185.4
[M+Na-2H]-	241.048226	150.9
[M]+	220.07301142	150.6
[M]-	220.07410858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe