CID 512323

5-(2'-thienyl)-2'-beta-deoxyuridine

Structural Information

Molecular Formula
C13H14N2O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C3=CC=CS3)CO)O
InChI
InChI=1S/C13H14N2O5S/c16-6-9-8(17)4-11(20-9)15-5-7(10-2-1-3-21-10)12(18)14-13(15)19/h1-3,5,8-9,11,16-17H,4,6H2,(H,14,18,19)/t8-,9+,11+/m0/s1
InChIKey
PCDQBRGMSMVLDZ-IQJOONFLSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-thiophen-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

67
Patents

310.06235 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06963 166.6
[M+Na]+ 333.05157 176.4
[M-H]- 309.05507 172.4
[M+NH4]+ 328.09617 179.9
[M+K]+ 349.02551 172.3
[M+H-H2O]+ 293.05961 160.9
[M+HCOO]- 355.06055 180.2
[M+CH3COO]- 369.07620 177.8
[M+Na-2H]- 331.03702 163.8
[M]+ 310.06180 168.2
[M]- 310.06290 168.2
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