CID 42091

Furofenac

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CCC1CC2=C(O1)C=CC(=C2)CC(=O)O

InChI

InChI=1S/C12H14O3/c1-2-10-7-9-5-8(6-12(13)14)3-4-11(9)15-10/h3-5,10H,2,6-7H2,1H3,(H,13,14)

InChIKey

MYQXHLQMZLTSDB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 8493
Patents: 206.0943 Da
Monoisotopic Mass: 2.3
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]+	207.10158	144.3
[M+Na]+	229.08352	152.2
[M-H]-	205.08702	148.3
[M+NH4]+	224.12812	164.4
[M+K]+	245.05746	150.6
[M+H-H2O]+	189.09156	139.4
[M+HCOO]-	251.09250	164.5
[M+CH3COO]-	265.10815	183.9
[M+Na-2H]-	227.06897	148.6
[M]+	206.09375	145.9
[M]-	206.09485	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe