CID 14647596

127292-42-6

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

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

InChIKey

VEOUOCLRLNJOLJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 179.09464 Da
Monoisotopic Mass: 1.7
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]+	180.10192	138.5
[M+Na]+	202.08386	145.7
[M-H]-	178.08736	143.8
[M+NH4]+	197.12846	158.3
[M+K]+	218.05780	146.0
[M+H-H2O]+	162.09190	133.1
[M+HCOO]-	224.09284	159.8
[M+CH3COO]-	238.10849	182.4
[M+Na-2H]-	200.06931	144.9
[M]+	179.09409	139.0
[M]-	179.09519	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe