CID 124411

3'-thiothymidine

Structural Information

Molecular Formula
C10H14N2O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)S
InChI
InChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-7(17)6(4-13)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8-/m1/s1
InChIKey
LNRCBWCMVHSMBJ-GJMOJQLCSA-N
Compound name
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

51
Patents

258.0674 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07468 154.4
[M+Na]+ 281.05662 164.9
[M-H]- 257.06012 157.8
[M+NH4]+ 276.10122 169.1
[M+K]+ 297.03056 161.5
[M+H-H2O]+ 241.06466 148.4
[M+HCOO]- 303.06560 167.7
[M+CH3COO]- 317.08125 187.8
[M+Na-2H]- 279.04207 153.4
[M]+ 258.06685 156.6
[M]- 258.06795 156.6
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