CID 11084868

531508-47-1

Structural Information

Molecular Formula

C₉H₉F₂NO₂

SMILES

C1=CC(=C2C(=C1)OC(O2)(F)F)CCN

InChI

InChI=1S/C9H9F2NO2/c10-9(11)13-7-3-1-2-6(4-5-12)8(7)14-9/h1-3H,4-5,12H2

InChIKey

QXSGQNYEVCQACY-UHFFFAOYSA-N

Compound name

2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 201.06013 Da
Monoisotopic Mass: 1.8
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]+	202.06741	137.3
[M+Na]+	224.04935	147.3
[M-H]-	200.05285	140.6
[M+NH4]+	219.09395	158.5
[M+K]+	240.02329	146.5
[M+H-H2O]+	184.05739	131.0
[M+HCOO]-	246.05833	157.9
[M+CH3COO]-	260.07398	184.7
[M+Na-2H]-	222.03480	144.9
[M]+	201.05958	136.6
[M]-	201.06068	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe