CID 1855

6-(dihydroxy-isobutyl)-thymine

Structural Information

Molecular Formula
C9H14N2O4
SMILES
CC1=C(NC(=O)NC1=O)CC(CO)CO
InChI
InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)
InChIKey
CLCPDSJUXHDRGX-UHFFFAOYSA-N
Compound name
6-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

494
Patents

214.09535 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.10263 145.8
[M+Na]+ 237.08457 154.3
[M-H]- 213.08807 142.0
[M+NH4]+ 232.12917 159.4
[M+K]+ 253.05851 149.9
[M+H-H2O]+ 197.09261 139.4
[M+HCOO]- 259.09355 161.8
[M+CH3COO]- 273.10920 178.2
[M+Na-2H]- 235.07002 148.5
[M]+ 214.09480 144.1
[M]- 214.09590 144.1
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

patents stripe