CID 192287

Ny-008

Structural Information

Molecular Formula

C₁₆H₂₂O₂

SMILES

CCCCCCCCC1C2=CC=CC=C2C(=O)O1

InChI

InChI=1S/C16H22O2/c1-2-3-4-5-6-7-12-15-13-10-8-9-11-14(13)16(17)18-15/h8-11,15H,2-7,12H2,1H3

InChIKey

MYGRPRSFUHJZPY-UHFFFAOYSA-N

Compound name

3-octyl-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 50
Patents: 246.16199 Da
Monoisotopic Mass: 5.0
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]+	247.169266	159.4
[M+Na]+	269.151208	166.3
[M-H]-	245.154714	163.8
[M+NH4]+	264.195813	178.7
[M+K]+	285.125148	163.6
[M+H-H2O]+	229.159250	153.4
[M+HCOO]-	291.160191	180.5
[M+CH3COO]-	305.175841	195.6
[M+Na-2H]-	267.136656	163.0
[M]+	246.16144142	163.4
[M]-	246.16253858	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe