CID 3058000

N-isopropyl-3,4-methylenedioxyamphetamine hydrochloride

Structural Information

Molecular Formula

C₁₄H₂₁NO₂

SMILES

CC(C)CNC(C)CC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C14H21NO2/c1-10(2)8-15-11(3)6-12-4-5-13-14(7-12)17-9-16-13/h4-5,7,10-11,15H,6,8-9H2,1-3H3

InChIKey

QEILDAATRJDFET-UHFFFAOYSA-N

Compound name

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-2-methylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 235.15723 Da
Monoisotopic Mass: 3.5
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]+	236.164506	158.3
[M+Na]+	258.146448	163.5
[M-H]-	234.149954	163.4
[M+NH4]+	253.191053	175.9
[M+K]+	274.120388	163.6
[M+H-H2O]+	218.154490	152.2
[M+HCOO]-	280.155431	177.8
[M+CH3COO]-	294.171081	196.0
[M+Na-2H]-	256.131896	162.2
[M]+	235.15668142	160.5
[M]-	235.15777858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe