CID 3077969

Brn 4758760

Structural Information

Molecular Formula

C₂₀H₃₁NO₃

SMILES

CCCCCCCCOC1CCC(=O)N1CC2=CC=C(C=C2)OC

InChI

InChI=1S/C20H31NO3/c1-3-4-5-6-7-8-15-24-20-14-13-19(22)21(20)16-17-9-11-18(23-2)12-10-17/h9-12,20H,3-8,13-16H2,1-2H3

InChIKey

QLXBIXNNBXFFIM-UHFFFAOYSA-N

Compound name

1-[(4-methoxyphenyl)methyl]-5-octoxypyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 333.2304 Da
Monoisotopic Mass: 4.7
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]+	334.237676	183.9
[M+Na]+	356.219618	188.5
[M-H]-	332.223124	187.9
[M+NH4]+	351.264223	198.2
[M+K]+	372.193558	184.7
[M+H-H2O]+	316.227660	175.1
[M+HCOO]-	378.228601	203.6
[M+CH3COO]-	392.244251	211.8
[M+Na-2H]-	354.205066	182.1
[M]+	333.22985142	188.2
[M]-	333.23094858	188.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe