CID 77951

2-butylbenzofuran

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

CCCCC1=CC2=CC=CC=C2O1

InChI

InChI=1S/C12H14O/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3

InChIKey

OVJKFJDEVKABNF-UHFFFAOYSA-N

Compound name

2-butyl-1-benzofuran

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 365
Patents: 174.10446 Da
Monoisotopic Mass: 4.1
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]+	175.111736	135.7
[M+Na]+	197.093678	145.4
[M-H]-	173.097184	141.4
[M+NH4]+	192.138283	158.1
[M+K]+	213.067618	143.4
[M+H-H2O]+	157.101720	130.5
[M+HCOO]-	219.102661	160.8
[M+CH3COO]-	233.118311	180.7
[M+Na-2H]-	195.079126	144.2
[M]+	174.10391142	140.1
[M]-	174.10500858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe