CID 2737455

2,3-dihydro-5-benzofuranacetic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C1COC2=C1C=C(C=C2)CC(=O)O

InChI

InChI=1S/C10H10O3/c11-10(12)6-7-1-2-9-8(5-7)3-4-13-9/h1-2,5H,3-4,6H2,(H,11,12)

InChIKey

LALSYIKKTXUSLG-UHFFFAOYSA-N

Compound name

2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 313
Patents: 178.06299 Da
Monoisotopic Mass: 1.4
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]+	179.070266	135.1
[M+Na]+	201.052208	142.9
[M-H]-	177.055714	139.1
[M+NH4]+	196.096813	156.0
[M+K]+	217.026148	141.8
[M+H-H2O]+	161.060250	130.3
[M+HCOO]-	223.061191	156.0
[M+CH3COO]-	237.076841	176.7
[M+Na-2H]-	199.037656	141.2
[M]+	178.06244142	135.6
[M]-	178.06353858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe