CID 55836

88580-86-3

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CC(=C)C1CC(C2(CC(=O)OC2C1)C)O

InChI

InChI=1S/C12H18O3/c1-7(2)8-4-9(13)12(3)6-11(14)15-10(12)5-8/h8-10,13H,1,4-6H2,2-3H3

InChIKey

OCZQJFJNWTYDNP-UHFFFAOYSA-N

Compound name

4-hydroxy-3a-methyl-6-prop-1-en-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.1256 Da
Monoisotopic Mass: 1.9
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]+	211.132876	146.3
[M+Na]+	233.114818	153.3
[M-H]-	209.118324	149.8
[M+NH4]+	228.159423	168.3
[M+K]+	249.088758	151.7
[M+H-H2O]+	193.122860	142.8
[M+HCOO]-	255.123801	162.2
[M+CH3COO]-	269.139451	185.1
[M+Na-2H]-	231.100266	148.4
[M]+	210.12505142	143.6
[M]-	210.12614858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.