CID 41831

Brn 1650385

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

CC1(OC2=CC=CC=C2O1)CCOCCN3CCCC3

InChI

InChI=1S/C16H23NO3/c1-16(19-14-6-2-3-7-15(14)20-16)8-12-18-13-11-17-9-4-5-10-17/h2-3,6-7H,4-5,8-13H2,1H3

InChIKey

IYJDJHGCGMNJTM-UHFFFAOYSA-N

Compound name

1-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethoxy]ethyl]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 277.1678 Da
Monoisotopic Mass: 2.7
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]+	278.175076	164.3
[M+Na]+	300.157018	170.1
[M-H]-	276.160524	170.9
[M+NH4]+	295.201623	182.6
[M+K]+	316.130958	169.6
[M+H-H2O]+	260.165060	157.9
[M+HCOO]-	322.166001	182.5
[M+CH3COO]-	336.181651	176.0
[M+Na-2H]-	298.142466	167.7
[M]+	277.16725142	166.8
[M]-	277.16834858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe