CID 9992006

2'-deoxy-3'-thiocytidine

Structural Information

Molecular Formula
C9H13N3O3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)S
InChI
InChI=1S/C9H13N3O3S/c10-7-1-2-12(9(14)11-7)8-3-6(16)5(4-13)15-8/h1-2,5-6,8,13,16H,3-4H2,(H2,10,11,14)/t5-,6+,8-/m1/s1
InChIKey
FYFSTKQXVINVRW-GKROBHDKSA-N
Compound name
4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

80
Patents

243.06776 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.075036 151.5
[M+Na]+ 266.056978 161.1
[M-H]- 242.060484 155.5
[M+NH4]+ 261.101583 166.7
[M+K]+ 282.030918 158.2
[M+H-H2O]+ 226.065020 144.7
[M+HCOO]- 288.065961 166.7
[M+CH3COO]- 302.081611 188.9
[M+Na-2H]- 264.042426 151.6
[M]+ 243.06721142 152.3
[M]- 243.06830858 152.3
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

patents stripe