CID 3006619

[(2r,5r)-3,4-diacetoxy-5-(3,5-dithioxo-1,2,4-triazin-2-yl)tetrahydrofuran-2-yl]methyl acetate

Structural Information

Molecular Formula
C14H17N3O7S2
SMILES
CC(=O)OC[C@@H]1C(C([C@@H](O1)N2C(=S)NC(=S)C=N2)OC(=O)C)OC(=O)C
InChI
InChI=1S/C14H17N3O7S2/c1-6(18)21-5-9-11(22-7(2)19)12(23-8(3)20)13(24-9)17-14(26)16-10(25)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,25,26)/t9-,11?,12?,13-/m1/s1
InChIKey
DUWMITLHTJZDBG-SARFZWSYSA-N
Compound name
[(2R,5R)-3,4-diacetyloxy-5-[3,5-bis(sulfanylidene)-1,2,4-triazin-2-yl]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.05078 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.05806 186.4
[M+Na]+ 426.04000 194.0
[M-H]- 402.04350 188.9
[M+NH4]+ 421.08460 193.9
[M+K]+ 442.01394 190.8
[M+H-H2O]+ 386.04804 179.9
[M+HCOO]- 448.04898 191.5
[M+CH3COO]- 462.06463 214.6
[M+Na-2H]- 424.02545 180.9
[M]+ 403.05023 193.0
[M]- 403.05133 193.0
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.