CID 124844

Mbdb

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

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

InChI

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

InChIKey

USWVWJSAJAEEHQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 56
References: 784
Patents: 207.12593 Da
Monoisotopic Mass: 2.7
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]+	208.133206	147.6
[M+Na]+	230.115148	154.0
[M-H]-	206.118654	153.0
[M+NH4]+	225.159753	166.5
[M+K]+	246.089088	154.1
[M+H-H2O]+	190.123190	141.9
[M+HCOO]-	252.124131	168.9
[M+CH3COO]-	266.139781	189.1
[M+Na-2H]-	228.100596	154.0
[M]+	207.12538142	149.8
[M]-	207.12647858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe