CID 3055899

Spiro(cyclopentane-1,1'(3'h)-isobenzofuran)-3'-one

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

C1CCC2(C1)C3=CC=CC=C3C(=O)O2

InChI

InChI=1S/C12H12O2/c13-11-9-5-1-2-6-10(9)12(14-11)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2

InChIKey

QKLSNEUUBSCPLL-UHFFFAOYSA-N

Compound name

spiro[2-benzofuran-3,1'-cyclopentane]-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 188.08372 Da
Monoisotopic Mass: 2.2
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]+	189.09100	139.5
[M+Na]+	211.07294	148.3
[M-H]-	187.07644	147.1
[M+NH4]+	206.11754	164.8
[M+K]+	227.04688	146.2
[M+H-H2O]+	171.08098	135.0
[M+HCOO]-	233.08192	161.4
[M+CH3COO]-	247.09757	153.9
[M+Na-2H]-	209.05839	145.1
[M]+	188.08317	138.2
[M]-	188.08427	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe