CID 451503

Thymidine, 4'-c-ethynyl-

Structural Information

Molecular Formula
C12H14N2O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](O2)(CO)C#C)O
InChI
InChI=1S/C12H14N2O5/c1-3-12(6-15)8(16)4-9(19-12)14-5-7(2)10(17)13-11(14)18/h1,5,8-9,15-16H,4,6H2,2H3,(H,13,17,18)/t8-,9+,12+/m0/s1
InChIKey
LLKVXAAJAGWZGF-YGOYTEALSA-N
Compound name
1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

76
Patents

266.09027 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09755 154.5
[M+Na]+ 289.07949 166.4
[M-H]- 265.08299 154.3
[M+NH4]+ 284.12409 167.3
[M+K]+ 305.05343 161.5
[M+H-H2O]+ 249.08753 142.1
[M+HCOO]- 311.08847 165.4
[M+CH3COO]- 325.10412 195.4
[M+Na-2H]- 287.06494 155.7
[M]+ 266.08972 148.8
[M]- 266.09082 148.8
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.