CID 3011856

Schembl4083768

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₄

SMILES

CC1=CN(C(=O)NC1=O)CCC(CO)CO

InChI

InChI=1S/C10H16N2O4/c1-7-4-12(10(16)11-9(7)15)3-2-8(5-13)6-14/h4,8,13-14H,2-3,5-6H2,1H3,(H,11,15,16)

InChIKey

KILTZVMZCMTFFU-UHFFFAOYSA-N

Compound name

1-[4-hydroxy-3-(hydroxymethyl)butyl]-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 228.11101 Da
Monoisotopic Mass: -1.1
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]+	229.11829	149.3
[M+Na]+	251.10023	157.8
[M-H]-	227.10373	146.7
[M+NH4]+	246.14483	163.1
[M+K]+	267.07417	154.1
[M+H-H2O]+	211.10827	142.5
[M+HCOO]-	273.10921	166.5
[M+CH3COO]-	287.12486	183.4
[M+Na-2H]-	249.08568	152.1
[M]+	228.11046	149.8
[M]-	228.11156	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe