CID 80337

6204-62-2

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

CC(=O)C1=C2C(=C(C=C1)O)OCCO2

InChI

InChI=1S/C10H10O4/c1-6(11)7-2-3-8(12)10-9(7)13-4-5-14-10/h2-3,12H,4-5H2,1H3

InChIKey

JTCQHKLPDZBYKO-UHFFFAOYSA-N

Compound name

1-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-8-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 194.0579 Da
Monoisotopic Mass: 1.0
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]+	195.065176	137.5
[M+Na]+	217.047118	145.4
[M-H]-	193.050624	142.2
[M+NH4]+	212.091723	154.8
[M+K]+	233.021058	145.9
[M+H-H2O]+	177.055160	131.9
[M+HCOO]-	239.056101	155.4
[M+CH3COO]-	253.071751	180.8
[M+Na-2H]-	215.032566	145.3
[M]+	194.05735142	138.4
[M]-	194.05844858	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe