CID 24847134

5-difluoromethylthio-6-azuridine

Structural Information

Molecular Formula
C9H11F2N3O6S
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C(=N2)SC(F)F)O)O)O
InChI
InChI=1S/C9H11F2N3O6S/c10-8(11)21-6-5(18)12-9(19)14(13-6)7-4(17)3(16)2(1-15)20-7/h2-4,7-8,15-17H,1H2,(H,12,18,19)/t2-,3-,4-,7-/m1/s1
InChIKey
URUXQXQHPRHOPK-WVQVIYPNSA-N
Compound name
6-(difluoromethylsulfanyl)-2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.03366 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04094 164.6
[M+Na]+ 350.02288 174.2
[M-H]- 326.02638 161.5
[M+NH4]+ 345.06748 173.2
[M+K]+ 365.99682 170.0
[M+H-H2O]+ 310.03092 156.5
[M+HCOO]- 372.03186 171.1
[M+CH3COO]- 386.04751 196.0
[M+Na-2H]- 348.00833 160.8
[M]+ 327.03311 163.8
[M]- 327.03421 163.8
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.