CID 3005944

2-thiothymidine

Structural Information

Molecular Formula
C10H14N2O4S
SMILES
CC1=CN(C(=S)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C10H14N2O4S/c1-5-3-12(10(17)11-9(5)15)8-2-6(14)7(4-13)16-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,17)/t6-,7+,8+/m0/s1
InChIKey
PISWNSOQFZRVJK-XLPZGREQSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

8060
Patents

258.0674 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.074676 155.1
[M+Na]+ 281.056618 165.0
[M-H]- 257.060124 157.0
[M+NH4]+ 276.101223 169.0
[M+K]+ 297.030558 160.7
[M+H-H2O]+ 241.064660 149.2
[M+HCOO]- 303.065601 166.8
[M+CH3COO]- 317.081251 185.6
[M+Na-2H]- 279.042066 153.6
[M]+ 258.06685142 155.5
[M]- 258.06794858 155.5
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