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

8
Annotation Hits: 456
References: 2755
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	140.1
[M+Na]+	213.08860	148.9
[M-H]-	189.09210	145.4
[M+NH4]+	208.13320	161.8
[M+K]+	229.06254	147.2
[M+H-H2O]+	173.09664	135.1
[M+HCOO]-	235.09758	162.7
[M+CH3COO]-	249.11323	183.5
[M+Na-2H]-	211.07405	146.1
[M]+	190.09883	142.8
[M]-	190.09993	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe