CID 385297

Nsc676409

Structural Information

Molecular Formula

C₁₇H₂₀N₂O₃

SMILES

C1C(CC1(CN2C=CC(=O)NC2=O)CO)CC3=CC=CC=C3

InChI

InChI=1S/C17H20N2O3/c20-12-17(11-19-7-6-15(21)18-16(19)22)9-14(10-17)8-13-4-2-1-3-5-13/h1-7,14,20H,8-12H2,(H,18,21,22)

InChIKey

XLSRPOSEXVGMBP-UHFFFAOYSA-N

Compound name

1-[[3-benzyl-1-(hydroxymethyl)cyclobutyl]methyl]pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.1474 Da
Monoisotopic Mass: 1.3
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]+	301.154676	169.8
[M+Na]+	323.136618	176.5
[M-H]-	299.140124	174.0
[M+NH4]+	318.181223	176.3
[M+K]+	339.110558	174.0
[M+H-H2O]+	283.144660	155.7
[M+HCOO]-	345.145601	186.5
[M+CH3COO]-	359.161251	200.4
[M+Na-2H]-	321.122066	173.6
[M]+	300.14685142	177.2
[M]-	300.14794858	177.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.