CID 512004

5-(1-butynyl)-2'-deoxyuridine

Structural Information

Molecular Formula
C13H16N2O5
SMILES
CCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C13H16N2O5/c1-2-3-4-8-6-15(13(19)14-12(8)18)11-5-9(17)10(7-16)20-11/h6,9-11,16-17H,2,5,7H2,1H3,(H,14,18,19)/t9-,10+,11+/m0/s1
InChIKey
PXCHYHBELCFZQQ-HBNTYKKESA-N
Compound name
5-but-1-ynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

280.10593 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11321 159.9
[M+Na]+ 303.09515 170.3
[M-H]- 279.09865 159.0
[M+NH4]+ 298.13975 170.3
[M+K]+ 319.06909 165.6
[M+H-H2O]+ 263.10319 146.4
[M+HCOO]- 325.10413 170.4
[M+CH3COO]- 339.11978 197.4
[M+Na-2H]- 301.08060 159.1
[M]+ 280.10538 153.8
[M]- 280.10648 153.8
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.