CID 113514

Rhubafuran

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CC1CC(CO1)(C)C2=CC=CC=C2

InChI

InChI=1S/C12H16O/c1-10-8-12(2,9-13-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey

GPMLJOOQCIHFET-UHFFFAOYSA-N

Compound name

2,4-dimethyl-4-phenyloxolane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 995
Patents: 176.12012 Da
Monoisotopic Mass: 2.9
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]+	177.127396	137.6
[M+Na]+	199.109338	145.1
[M-H]-	175.112844	145.1
[M+NH4]+	194.153943	160.3
[M+K]+	215.083278	144.0
[M+H-H2O]+	159.117380	132.3
[M+HCOO]-	221.118321	160.1
[M+CH3COO]-	235.133971	179.3
[M+Na-2H]-	197.094786	143.7
[M]+	176.11957142	136.7
[M]-	176.12066858	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe