CID 451945

(4-hydroxy-2-oxo-butyl)thymine

Structural Information

Molecular Formula
C9H12N2O4
SMILES
CC1=CN(C(=O)NC1=O)CC(=O)CCO
InChI
InChI=1S/C9H12N2O4/c1-6-4-11(5-7(13)2-3-12)9(15)10-8(6)14/h4,12H,2-3,5H2,1H3,(H,10,14,15)
InChIKey
HMEZZTKFWMSKSI-UHFFFAOYSA-N
Compound name
1-(4-hydroxy-2-oxobutyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

212.07971 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.08699 142.4
[M+Na]+ 235.06893 152.1
[M-H]- 211.07243 141.4
[M+NH4]+ 230.11353 157.5
[M+K]+ 251.04287 148.9
[M+H-H2O]+ 195.07697 135.7
[M+HCOO]- 257.07791 161.7
[M+CH3COO]- 271.09356 182.0
[M+Na-2H]- 233.05438 146.3
[M]+ 212.07916 143.8
[M]- 212.08026 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.