CID 72371

4'-thiothymidine

Structural Information

Molecular Formula
C10H14N2O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C10H14N2O4S/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
InChIKey
IVUDHNYLTWOARV-XLPZGREQSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

74
Patents

258.0674 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.074676 154.7
[M+Na]+ 281.056618 164.4
[M-H]- 257.060124 155.9
[M+NH4]+ 276.101223 169.8
[M+K]+ 297.030558 159.3
[M+H-H2O]+ 241.064660 148.7
[M+HCOO]- 303.065601 167.2
[M+CH3COO]- 317.081251 185.4
[M+Na-2H]- 279.042066 152.6
[M]+ 258.06685142 154.5
[M]- 258.06794858 154.5
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