CID 469180

Chembl23204

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₄

SMILES

CC1=CN(C(=O)NC1=O)CC2(CC2CO)CO

InChI

InChI=1S/C11H16N2O4/c1-7-3-13(10(17)12-9(7)16)5-11(6-15)2-8(11)4-14/h3,8,14-15H,2,4-6H2,1H3,(H,12,16,17)

InChIKey

NTAWFMOXHYXRGL-UHFFFAOYSA-N

Compound name

1-[[1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 240.11101 Da
Monoisotopic Mass: -1.4
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]+	241.118286	156.3
[M+Na]+	263.100228	168.1
[M-H]-	239.103734	158.3
[M+NH4]+	258.144833	167.2
[M+K]+	279.074168	162.5
[M+H-H2O]+	223.108270	150.3
[M+HCOO]-	285.109211	174.3
[M+CH3COO]-	299.124861	188.1
[M+Na-2H]-	261.085676	160.3
[M]+	240.11046142	160.0
[M]-	240.11155858	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe