CID 413015

78498-59-6

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

C1OC2=C(O1)C=C(C=C2)CCCN

InChI

InChI=1S/C10H13NO2/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-4,6H,1-2,5,7,11H2

InChIKey

CLJLCLGOWKOKJF-UHFFFAOYSA-N

Compound name

3-(1,3-benzodioxol-5-yl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 179.09464 Da
Monoisotopic Mass: 1.6
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]+	180.10192	137.2
[M+Na]+	202.08386	144.8
[M-H]-	178.08736	142.4
[M+NH4]+	197.12846	157.1
[M+K]+	218.05780	144.6
[M+H-H2O]+	162.09190	131.8
[M+HCOO]-	224.09284	159.6
[M+CH3COO]-	238.10849	181.5
[M+Na-2H]-	200.06931	145.0
[M]+	179.09409	138.4
[M]-	179.09519	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe