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

49
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

literature stripe

Patent stripe

patents stripe