CID 5272910

[(2r,3s,5r)-2-(hydroxymethyl)-5-(6-methyl-3-oxo-5-thioxo-1,2,4-triazin-2-yl)tetrahydrothiophen-3-yl] acetate

Structural Information

Molecular Formula
C11H15N3O4S2
SMILES
CC1=NN(C(=O)NC1=S)[C@H]2C[C@@H]([C@H](S2)CO)OC(=O)C
InChI
InChI=1S/C11H15N3O4S2/c1-5-10(19)12-11(17)14(13-5)9-3-7(18-6(2)16)8(4-15)20-9/h7-9,15H,3-4H2,1-2H3,(H,12,17,19)/t7-,8+,9+/m0/s1
InChIKey
YIOLEEQNPVURID-DJLDLDEBSA-N
Compound name
[(2R,3S,5R)-2-(hydroxymethyl)-5-(6-methyl-3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)thiolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.05038 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.05766 167.3
[M+Na]+ 340.03960 176.9
[M-H]- 316.04310 168.1
[M+NH4]+ 335.08420 179.5
[M+K]+ 356.01354 170.8
[M+H-H2O]+ 300.04764 161.3
[M+HCOO]- 362.04858 173.5
[M+CH3COO]- 376.06423 197.6
[M+Na-2H]- 338.02505 162.7
[M]+ 317.04983 169.3
[M]- 317.05093 169.3
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.