CID 3057996

Mdipa

Structural Information

Molecular Formula

C₁₃H₁₉NO₂

SMILES

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

InChI

InChI=1S/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3

InChIKey

XKEVWMVUIDDRMC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 652
Patents: 221.14159 Da
Monoisotopic Mass: 3.0
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]+	222.14887	153.4
[M+Na]+	244.13081	159.1
[M-H]-	220.13431	158.8
[M+NH4]+	239.17541	171.7
[M+K]+	260.10475	159.4
[M+H-H2O]+	204.13885	147.6
[M+HCOO]-	266.13979	173.3
[M+CH3COO]-	280.15544	193.0
[M+Na-2H]-	242.11626	157.9
[M]+	221.14104	155.3
[M]-	221.14214	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe