CID 23438892

142935-60-2

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

C1=CC2=C(C=CO2)C=C1CC(=O)O

InChI

InChI=1S/C10H8O3/c11-10(12)6-7-1-2-9-8(5-7)3-4-13-9/h1-5H,6H2,(H,11,12)

InChIKey

XUTBNKYATQJDLC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 196
Patents: 176.04735 Da
Monoisotopic Mass: 1.8
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]+	177.054626	132.4
[M+Na]+	199.036568	142.4
[M-H]-	175.040074	137.2
[M+NH4]+	194.081173	153.7
[M+K]+	215.010508	140.9
[M+H-H2O]+	159.044610	127.6
[M+HCOO]-	221.045551	156.3
[M+CH3COO]-	235.061201	176.1
[M+Na-2H]-	197.022016	140.4
[M]+	176.04680142	135.9
[M]-	176.04789858	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe