CID 98453

Octahydrobenzopyran-3-one

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

C1CCC2COC(=O)CC2C1

InChI

InChI=1S/C9H14O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h7-8H,1-6H2

InChIKey

AYMWCZFEDLLHMI-UHFFFAOYSA-N

Compound name

1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 951
Patents: 154.09938 Da
Monoisotopic Mass: 2.1
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]+	155.10666	130.5
[M+Na]+	177.08860	135.4
[M-H]-	153.09210	134.6
[M+NH4]+	172.13320	151.0
[M+K]+	193.06254	135.2
[M+H-H2O]+	137.09664	125.0
[M+HCOO]-	199.09758	147.5
[M+CH3COO]-	213.11323	174.9
[M+Na-2H]-	175.07405	137.3
[M]+	154.09883	125.2
[M]-	154.09993	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe