CID 30613

21398-65-2

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCCNCC1COC2=CC=CC=C2O1

InChI

InChI=1S/C12H17NO2/c1-2-7-13-8-10-9-14-11-5-3-4-6-12(11)15-10/h3-6,10,13H,2,7-9H2,1H3

InChIKey

NDBVZFMGYMXMQA-UHFFFAOYSA-N

Compound name

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 575
Patents: 207.12593 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]+	208.13321	146.1
[M+Na]+	230.11515	151.8
[M-H]-	206.11865	151.1
[M+NH4]+	225.15975	163.1
[M+K]+	246.08909	151.7
[M+H-H2O]+	190.12319	139.3
[M+HCOO]-	252.12413	166.2
[M+CH3COO]-	266.13978	188.6
[M+Na-2H]-	228.10060	155.2
[M]+	207.12538	146.7
[M]-	207.12648	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe