CID 472172

5-ethynyl-2'-deoxyuridine

Structural Information

Molecular Formula
C11H12N2O5
SMILES
C#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1
InChIKey
CDEURGJCGCHYFH-DJLDLDEBSA-N
Compound name
5-ethynyl-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

274
References

3114
Patents

252.07462 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08190 151.4
[M+Na]+ 275.06384 162.4
[M-H]- 251.06734 150.7
[M+NH4]+ 270.10844 162.6
[M+K]+ 291.03778 158.1
[M+H-H2O]+ 235.07188 138.1
[M+HCOO]- 297.07282 162.4
[M+CH3COO]- 311.08847 193.2
[M+Na-2H]- 273.04929 151.5
[M]+ 252.07407 144.8
[M]- 252.07517 144.8
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