CID 13221329

1171507-54-2

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

C1OC2=C(O1)C=C(C=C2)OCCN

InChI

InChI=1S/C9H11NO3/c10-3-4-11-7-1-2-8-9(5-7)13-6-12-8/h1-2,5H,3-4,6,10H2

InChIKey

ZMEQUDXFAHZUPR-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yloxy)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 181.0739 Da
Monoisotopic Mass: 0.6
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]+	182.081176	135.1
[M+Na]+	204.063118	142.9
[M-H]-	180.066624	140.4
[M+NH4]+	199.107723	154.8
[M+K]+	220.037058	143.5
[M+H-H2O]+	164.071160	129.7
[M+HCOO]-	226.072101	158.0
[M+CH3COO]-	240.087751	180.6
[M+Na-2H]-	202.048566	143.5
[M]+	181.07335142	137.3
[M]-	181.07444858	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe