CID 135381

92279-85-1

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC(CCC1=CC2=C(C=C1)OCO2)NC

InChI

InChI=1S/C12H17NO2/c1-9(13-2)3-4-10-5-6-11-12(7-10)15-8-14-11/h5-7,9,13H,3-4,8H2,1-2H3

InChIKey

IDARAQGFZJPPNW-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-yl)-N-methylbutan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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

No patent data available for this compound.