CID 10442251

(s)-isosclerone

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C1CC(=O)C2=C(C1O)C=CC=C2O

InChI

InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2

InChIKey

ZXYYTDCENDYKBR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 26
Patents: 178.06299 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]+	179.07027	133.7
[M+Na]+	201.05221	142.2
[M-H]-	177.05571	136.0
[M+NH4]+	196.09681	153.9
[M+K]+	217.02615	139.0
[M+H-H2O]+	161.06025	128.8
[M+HCOO]-	223.06119	152.8
[M+CH3COO]-	237.07684	176.1
[M+Na-2H]-	199.03766	139.8
[M]+	178.06244	131.1
[M]-	178.06354	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe