CID 146831

Halleridone

Structural Information

Molecular Formula

C₈H₁₀O₃

SMILES

C1COC2C1(C=CC(=O)C2)O

InChI

InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2

InChIKey

HSGPAWIMHOPPDA-UHFFFAOYSA-N

Compound name

3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 83
Patents: 154.06299 Da
Monoisotopic Mass: -0.7
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]+	155.07027	128.4
[M+Na]+	177.05221	136.3
[M-H]-	153.05571	132.2
[M+NH4]+	172.09681	152.3
[M+K]+	193.02615	135.6
[M+H-H2O]+	137.06025	124.6
[M+HCOO]-	199.06119	148.0
[M+CH3COO]-	213.07684	170.0
[M+Na-2H]-	175.03766	136.0
[M]+	154.06244	126.3
[M]-	154.06354	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe