CID 1615

Mdma

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

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

InChI

InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3

InChIKey

SHXWCVYOXRDMCX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4830
References: 18809
Patents: 193.11028 Da
Monoisotopic Mass: 2.2
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]+	194.11756	142.8
[M+Na]+	216.09950	149.6
[M-H]-	192.10300	148.4
[M+NH4]+	211.14410	162.3
[M+K]+	232.07344	150.0
[M+H-H2O]+	176.10754	137.3
[M+HCOO]-	238.10848	164.4
[M+CH3COO]-	252.12413	186.1
[M+Na-2H]-	214.08495	149.7
[M]+	193.10973	144.6
[M]-	193.11083	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe