CID 153548

Thymidine, alpha-(methylsulfonyl)-

Structural Information

Molecular Formula
C11H16N2O7S
SMILES
CS(=O)(=O)CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C11H16N2O7S/c1-21(18,19)5-6-3-13(11(17)12-10(6)16)9-2-7(15)8(4-14)20-9/h3,7-9,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
InChIKey
OFUBWGLTPMSHFG-DJLDLDEBSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylsulfonylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.0678 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07508 167.3
[M+Na]+ 343.05702 176.4
[M-H]- 319.06052 169.2
[M+NH4]+ 338.10162 178.1
[M+K]+ 359.03096 173.3
[M+H-H2O]+ 303.06506 161.6
[M+HCOO]- 365.06600 178.0
[M+CH3COO]- 379.08165 194.9
[M+Na-2H]- 341.04247 167.4
[M]+ 320.06725 170.3
[M]- 320.06835 170.3
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

No patent data available for this compound.