CID 13815073

55877-57-1

Structural Information

Molecular Formula

C₁₂H₁₃ClO

SMILES

CCCCC1=CC2=C(O1)C=CC(=C2)Cl

InChI

InChI=1S/C12H13ClO/c1-2-3-4-11-8-9-7-10(13)5-6-12(9)14-11/h5-8H,2-4H2,1H3

InChIKey

KMAGJAHANFYLHE-UHFFFAOYSA-N

Compound name

2-butyl-5-chloro-1-benzofuran

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 208.06549 Da
Monoisotopic Mass: 4.7
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]+	209.072766	143.5
[M+Na]+	231.054708	154.9
[M-H]-	207.058214	149.2
[M+NH4]+	226.099313	165.6
[M+K]+	247.028648	150.9
[M+H-H2O]+	191.062750	139.0
[M+HCOO]-	253.063691	163.8
[M+CH3COO]-	267.079341	185.6
[M+Na-2H]-	229.040156	150.6
[M]+	208.06494142	150.3
[M]-	208.06603858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe