CID 452999

1-(methoxy-(4-hydroxybuten-3-yl)-thymine

Structural Information

Molecular Formula
C10H14N2O4
SMILES
CC1=CN(C(=O)NC1=O)COC(CO)C=C
InChI
InChI=1S/C10H14N2O4/c1-3-8(5-13)16-6-12-4-7(2)9(14)11-10(12)15/h3-4,8,13H,1,5-6H2,2H3,(H,11,14,15)
InChIKey
NDNYWNVDBZCJOD-UHFFFAOYSA-N
Compound name
1-(1-hydroxybut-3-en-2-yloxymethyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

226.09535 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.10263 147.0
[M+Na]+ 249.08457 156.2
[M-H]- 225.08807 145.8
[M+NH4]+ 244.12917 161.5
[M+K]+ 265.05851 152.8
[M+H-H2O]+ 209.09261 140.0
[M+HCOO]- 271.09355 165.9
[M+CH3COO]- 285.10920 185.0
[M+Na-2H]- 247.07002 150.4
[M]+ 226.09480 148.7
[M]- 226.09590 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.