CID 100199

Cylohexadienone

Structural Information

Molecular Formula

C₂₀H₂₀O₅

SMILES

CC1C(OC2=CC(=O)C(=CC12CC=C)OC)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3

InChIKey

SOLJFAQVSWXZEQ-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 340.13107 Da
Monoisotopic Mass: 3.8
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]+	341.138346	177.5
[M+Na]+	363.120288	187.1
[M-H]-	339.123794	188.4
[M+NH4]+	358.164893	194.9
[M+K]+	379.094228	186.0
[M+H-H2O]+	323.128330	173.1
[M+HCOO]-	385.129271	194.9
[M+CH3COO]-	399.144921	190.1
[M+Na-2H]-	361.105736	179.9
[M]+	340.13052142	183.4
[M]-	340.13161858	183.4

Literature stripe

literature stripe

Patent stripe

patents stripe