CID 12315505

(r)-shinanolone

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

CC1=CC2=C(C(=O)CCC2O)C(=C1)O

InChI

InChI=1S/C11H12O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,8,12,14H,2-3H2,1H3

InChIKey

JOCZVRFSKAUXRP-UHFFFAOYSA-N

Compound name

4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 192.07864 Da
Monoisotopic Mass: 1.5
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]+	193.08592	138.8
[M+Na]+	215.06786	151.6
[M+NH4]+	210.11246	147.3
[M+K]+	231.04180	145.8
[M-H]-	191.07136	140.4
[M+Na-2H]-	213.05331	143.3
[M]+	192.07809	140.9
[M]-	192.07919	140.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.