CID 5272906

Chembl189399

Structural Information

Molecular Formula
C10H15N3O4S
SMILES
CCC1=NN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C10H15N3O4S/c1-2-5-9(16)11-10(17)13(12-5)8-3-6(15)7(4-14)18-8/h6-8,14-15H,2-4H2,1H3,(H,11,16,17)/t6-,7+,8+/m0/s1
InChIKey
PLKDFCZWZKILLY-XLPZGREQSA-N
Compound name
6-ethyl-2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

273.07834 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08562 159.2
[M+Na]+ 296.06756 169.0
[M-H]- 272.07106 159.1
[M+NH4]+ 291.11216 172.4
[M+K]+ 312.04150 163.7
[M+H-H2O]+ 256.07560 152.6
[M+HCOO]- 318.07654 170.5
[M+CH3COO]- 332.09219 188.3
[M+Na-2H]- 294.05301 157.0
[M]+ 273.07779 159.5
[M]- 273.07889 159.5
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

No patent data available for this compound.