CID 451835

Thymidine, 3'-s-ethyl-3'-thio-

Structural Information

Molecular Formula
C12H18N2O4S
SMILES
CCS[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C12H18N2O4S/c1-3-19-9-4-10(18-8(9)6-15)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,13,16,17)/t8-,9+,10-/m1/s1
InChIKey
ZWPXGLDYWMZUND-KXUCPTDWSA-N
Compound name
1-[(2R,4S,5R)-4-ethylsulfanyl-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

286.09872 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10600 163.1
[M+Na]+ 309.08794 172.7
[M-H]- 285.09144 166.1
[M+NH4]+ 304.13254 176.7
[M+K]+ 325.06188 168.8
[M+H-H2O]+ 269.09598 156.7
[M+HCOO]- 331.09692 175.8
[M+CH3COO]- 345.11257 193.8
[M+Na-2H]- 307.07339 161.2
[M]+ 286.09817 166.0
[M]- 286.09927 166.0
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