CID 26985218

136593-45-8

Structural Information

Molecular Formula

C₉H₆F₂O₃

SMILES

CC(=O)C1=CC2=C(C=C1)OC(O2)(F)F

InChI

InChI=1S/C9H6F2O3/c1-5(12)6-2-3-7-8(4-6)14-9(10,11)13-7/h2-4H,1H3

InChIKey

BGHPIIBSWJDRLQ-UHFFFAOYSA-N

Compound name

1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 200.0285 Da
Monoisotopic Mass: 1.4
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]+	201.03578	141.5
[M+Na]+	223.01772	152.1
[M+NH4]+	218.06232	149.8
[M+K]+	238.99166	147.5
[M-H]-	199.02122	142.3
[M+Na-2H]-	221.00317	145.3
[M]+	200.02795	143.2
[M]-	200.02905	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe