CID 105039

3,4-methylenedioxy-n-ethylamphetamine

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCNC(C)CC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3

InChIKey

PVXVWWANJIWJOO-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 202
References: 7528
Patents: 207.12593 Da
Monoisotopic Mass: 2.5
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]+	208.13321	147.6
[M+Na]+	230.11515	154.0
[M-H]-	206.11865	153.0
[M+NH4]+	225.15975	166.5
[M+K]+	246.08909	154.1
[M+H-H2O]+	190.12319	141.9
[M+HCOO]-	252.12413	168.9
[M+CH3COO]-	266.13978	189.1
[M+Na-2H]-	228.10060	154.0
[M]+	207.12538	149.8
[M]-	207.12648	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe