CID 20811520

556053-68-0

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC(C)(C1=CC2=C(C=C1)OCO2)N

InChI

InChI=1S/C10H13NO2/c1-10(2,11)7-3-4-8-9(5-7)13-6-12-8/h3-5H,6,11H2,1-2H3

InChIKey

JQMKHUHIDJZOLW-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)propan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
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	137.2
[M+Na]+	202.083858	145.2
[M-H]-	178.087364	142.8
[M+NH4]+	197.128463	157.2
[M+K]+	218.057798	145.5
[M+H-H2O]+	162.091900	132.6
[M+HCOO]-	224.092841	158.1
[M+CH3COO]-	238.108491	181.9
[M+Na-2H]-	200.069306	145.9
[M]+	179.09409142	137.9
[M]-	179.09518858	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe