CID 61361

Butylphthalide

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

CCCCC1C2=CC=CC=C2C(=O)O1

InChI

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

InChIKey

HJXMNVQARNZTEE-UHFFFAOYSA-N

Compound name

3-butyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 435
References: 2245
Patents: 190.09938 Da
Monoisotopic Mass: 2.8
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]+	191.10666	140.3
[M+Na]+	213.08860	153.0
[M+NH4]+	208.13320	149.6
[M+K]+	229.06254	147.9
[M-H]-	189.09210	143.9
[M+Na-2H]-	211.07405	145.1
[M]+	190.09883	143.1
[M]-	190.09993	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe