CID 3040514

Lr428

Structural Information

Molecular Formula

C₁₆H₂₄N₂O₃

SMILES

CC1(OC2=CC=CC=C2O1)CCN3CCN(CC3)CCO

InChI

InChI=1S/C16H24N2O3/c1-16(20-14-4-2-3-5-15(14)21-16)6-7-17-8-10-18(11-9-17)12-13-19/h2-5,19H,6-13H2,1H3

InChIKey

JKUSZULRQJXBOZ-UHFFFAOYSA-N

Compound name

2-[4-[2-(2-methyl-1,3-benzodioxol-2-yl)ethyl]piperazin-1-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 292.17868 Da
Monoisotopic Mass: 1.5
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]+	293.185956	169.6
[M+Na]+	315.167898	175.0
[M-H]-	291.171404	173.2
[M+NH4]+	310.212503	183.4
[M+K]+	331.141838	173.5
[M+H-H2O]+	275.175940	161.2
[M+HCOO]-	337.176881	182.6
[M+CH3COO]-	351.192531	179.3
[M+Na-2H]-	313.153346	173.1
[M]+	292.17813142	168.9
[M]-	292.17922858	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe