CID 75974

2-furanacetic acid

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

C1=COC(=C1)CC(=O)O

InChI

InChI=1S/C6H6O3/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)

InChIKey

VYSRZETUSAOIMP-UHFFFAOYSA-N

Compound name

2-(furan-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1120
Patents: 126.03169 Da
Monoisotopic Mass: 0.6
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]+	127.038966	121.5
[M+Na]+	149.020908	129.6
[M-H]-	125.024414	124.7
[M+NH4]+	144.065513	143.3
[M+K]+	164.994848	130.0
[M+H-H2O]+	109.028950	116.9
[M+HCOO]-	171.029891	145.2
[M+CH3COO]-	185.045541	165.6
[M+Na-2H]-	147.006356	128.3
[M]+	126.03114142	122.7
[M]-	126.03223858	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe