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]+	193.085916	138.0
[M+Na]+	215.067858	147.0
[M-H]-	191.071364	140.5
[M+NH4]+	210.112463	158.0
[M+K]+	231.041798	143.6
[M+H-H2O]+	175.075900	133.2
[M+HCOO]-	237.076841	156.7
[M+CH3COO]-	251.092491	180.4
[M+Na-2H]-	213.053306	142.9
[M]+	192.07809142	136.1
[M]-	192.07918858	136.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.