CID 2780178

6-chloroacetyl-1,4-benzodioxane

Structural Information

Molecular Formula

C₁₀H₉ClO₃

SMILES

C1COC2=C(O1)C=CC(=C2)C(=O)CCl

InChI

InChI=1S/C10H9ClO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5H,3-4,6H2

InChIKey

ILEYSCVQRULQKW-UHFFFAOYSA-N

Compound name

2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 212.02402 Da
Monoisotopic Mass: 1.2
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]+	213.03130	140.2
[M+Na]+	235.01324	154.4
[M+NH4]+	230.05784	149.5
[M+K]+	250.98718	148.2
[M-H]-	211.01674	145.2
[M+Na-2H]-	232.99869	145.7
[M]+	212.02347	144.0
[M]-	212.02457	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe