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

literature stripe

Patent stripe

patents stripe