CID 40397

52479-18-2

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC1(OC2=CC=CC=C2O1)CCN

InChI

InChI=1S/C10H13NO2/c1-10(6-7-11)12-8-4-2-3-5-9(8)13-10/h2-5H,6-7,11H2,1H3

InChIKey

QJVISIGJNWISTB-UHFFFAOYSA-N

Compound name

2-(2-methyl-1,3-benzodioxol-2-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 179.09464 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]+	180.101916	136.5
[M+Na]+	202.083858	145.1
[M-H]-	178.087364	142.1
[M+NH4]+	197.128463	158.5
[M+K]+	218.057798	145.0
[M+H-H2O]+	162.091900	131.8
[M+HCOO]-	224.092841	159.0
[M+CH3COO]-	238.108491	181.0
[M+Na-2H]-	200.069306	145.5
[M]+	179.09409142	138.0
[M]-	179.09518858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe