CID 86069

53387-38-5

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

C=C1C2CCCCC2OC1=O

InChI

InChI=1S/C9H12O2/c1-6-7-4-2-3-5-8(7)11-9(6)10/h7-8H,1-5H2

InChIKey

JZULHXPIDKRFAY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 152.08372 Da
Monoisotopic Mass: 2.0
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]+	153.090996	130.0
[M+Na]+	175.072938	137.1
[M-H]-	151.076444	134.7
[M+NH4]+	170.117543	152.8
[M+K]+	191.046878	136.1
[M+H-H2O]+	135.080980	125.6
[M+HCOO]-	197.081921	149.3
[M+CH3COO]-	211.097571	174.7
[M+Na-2H]-	173.058386	134.6
[M]+	152.08317142	126.5
[M]-	152.08426858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe