CID 452403

3,5-diohpentylthymine

Structural Information

Molecular Formula
C10H16N2O4
SMILES
CC1=CN(C(=O)NC1=O)CCC(CCO)O
InChI
InChI=1S/C10H16N2O4/c1-7-6-12(10(16)11-9(7)15)4-2-8(14)3-5-13/h6,8,13-14H,2-5H2,1H3,(H,11,15,16)
InChIKey
YEPCFTBHKDVDKM-UHFFFAOYSA-N
Compound name
1-(3,5-dihydroxypentyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

228.11101 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.