CID 2810927

Maybridge4_001217

Structural Information

Molecular Formula

C₁₈H₂₁NO₅

SMILES

COC1=CC=CC=C1OCC(CNCC2=CC3=C(C=C2)OCO3)O

InChI

InChI=1S/C18H21NO5/c1-21-15-4-2-3-5-16(15)22-11-14(20)10-19-9-13-6-7-17-18(8-13)24-12-23-17/h2-8,14,19-20H,9-12H2,1H3

InChIKey

ZHOKLZFHPAAPLQ-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-ylmethylamino)-3-(2-methoxyphenoxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 0
Patents: 331.14197 Da
Monoisotopic Mass: 2.1
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]+	332.149246	176.0
[M+Na]+	354.131188	181.0
[M-H]-	330.134694	183.1
[M+NH4]+	349.175793	188.5
[M+K]+	370.105128	180.4
[M+H-H2O]+	314.139230	168.4
[M+HCOO]-	376.140171	195.7
[M+CH3COO]-	390.155821	208.3
[M+Na-2H]-	352.116636	180.6
[M]+	331.14142142	180.6
[M]-	331.14251858	180.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.