CID 44290645

(s)-mbdb

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC[C@@H](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/t10-/m0/s1

InChIKey

USWVWJSAJAEEHQ-JTQLQIEISA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 56
References: 630
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]+	208.13321	146.7
[M+Na]+	230.11515	157.7
[M+NH4]+	225.15975	155.4
[M+K]+	246.08909	153.9
[M-H]-	206.11865	151.8
[M+Na-2H]-	228.10060	150.6
[M]+	207.12538	149.6
[M]-	207.12648	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe