CID 454195

3'-o-mescs-t

Structural Information

Molecular Formula
C12H16N2O5S2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OC(=S)SC
InChI
InChI=1S/C12H16N2O5S2/c1-6-4-14(11(17)13-10(6)16)9-3-7(8(5-15)18-9)19-12(20)21-2/h4,7-9,15H,3,5H2,1-2H3,(H,13,16,17)/t7-,8+,9+/m0/s1
InChIKey
JLOUHCVDFVBVOM-DJLDLDEBSA-N
Compound name
O-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.05005 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.05733 171.0
[M+Na]+ 355.03927 180.1
[M-H]- 331.04277 173.7
[M+NH4]+ 350.08387 182.7
[M+K]+ 371.01321 175.4
[M+H-H2O]+ 315.04731 165.3
[M+HCOO]- 377.04825 177.8
[M+CH3COO]- 391.06390 199.5
[M+Na-2H]- 353.02472 167.0
[M]+ 332.04950 174.7
[M]- 332.05060 174.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.