CID 14433063

Dehydrooreadone

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CC1(C=CC(=O)C2C1CC=C3C2C(OC3)O)C

InChI

InChI=1S/C14H18O3/c1-14(2)6-5-10(15)12-9(14)4-3-8-7-17-13(16)11(8)12/h3,5-6,9,11-13,16H,4,7H2,1-2H3

InChIKey

RBUVATMDYDGAJH-UHFFFAOYSA-N

Compound name

1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 234.1256 Da
Monoisotopic Mass: 1.1
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]+	235.132876	151.0
[M+Na]+	257.114818	159.5
[M-H]-	233.118324	155.8
[M+NH4]+	252.159423	173.4
[M+K]+	273.088758	156.8
[M+H-H2O]+	217.122860	146.7
[M+HCOO]-	279.123801	166.8
[M+CH3COO]-	293.139451	189.9
[M+Na-2H]-	255.100266	155.2
[M]+	234.12505142	149.6
[M]-	234.12614858	149.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.