CID 3003718

2-((2r,3r,4s,5r)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-2h--[1,2,4]triazine-3,5-dione

Structural Information

Molecular Formula
C8H11N3O6S
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C(=S)N2)O)O)O
InChI
InChI=1S/C8H11N3O6S/c12-1-2-3(13)4(14)7(17-2)11-8(16)9-5(15)6(18)10-11/h2-4,7,12-14H,1H2,(H,10,18)(H,9,15,16)/t2-,3-,4-,7-/m1/s1
InChIKey
PTAVOAYWIXDRHU-WVQVIYPNSA-N
Compound name
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-sulfanylidene-1,2,4-triazinane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.03687 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04415 157.8
[M+Na]+ 300.02609 168.0
[M-H]- 276.02959 156.2
[M+NH4]+ 295.07069 167.9
[M+K]+ 316.00003 162.9
[M+H-H2O]+ 260.03413 151.9
[M+HCOO]- 322.03507 166.3
[M+CH3COO]- 336.05072 184.1
[M+Na-2H]- 298.01154 155.7
[M]+ 277.03632 156.8
[M]- 277.03742 156.8
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.