CID 12367055

3-butylhexahydrophthalide

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CCCCC1C2CCCCC2C(=O)O1

InChI

InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3

InChIKey

TZRMFZSOOVBPPN-UHFFFAOYSA-N

Compound name

3-butyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 15
Patents: 196.14633 Da
Monoisotopic Mass: 3.5
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]+	197.153606	145.6
[M+Na]+	219.135548	151.1
[M-H]-	195.139054	149.6
[M+NH4]+	214.180153	166.6
[M+K]+	235.109488	149.9
[M+H-H2O]+	179.143590	140.5
[M+HCOO]-	241.144531	163.6
[M+CH3COO]-	255.160181	184.7
[M+Na-2H]-	217.120996	148.5
[M]+	196.14578142	143.8
[M]-	196.14687858	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe