CID 455839

4'-c-ethenylthymidine

Structural Information

Molecular Formula
C12H16N2O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](O2)(CO)C=C)O
InChI
InChI=1S/C12H16N2O5/c1-3-12(6-15)8(16)4-9(19-12)14-5-7(2)10(17)13-11(14)18/h3,5,8-9,15-16H,1,4,6H2,2H3,(H,13,17,18)/t8-,9+,12+/m0/s1
InChIKey
ITBWVILQPPLUAX-YGOYTEALSA-N
Compound name
1-[(2R,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

268.10593 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11321 156.3
[M+Na]+ 291.09515 166.3
[M-H]- 267.09865 158.2
[M+NH4]+ 286.13975 171.0
[M+K]+ 307.06909 162.8
[M+H-H2O]+ 251.10319 150.4
[M+HCOO]- 313.10413 172.6
[M+CH3COO]- 327.11978 189.0
[M+Na-2H]- 289.08060 158.4
[M]+ 268.10538 156.3
[M]- 268.10648 156.3
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