CID 3087115

5-trifluoromethylthio-6-azuridine

Structural Information

Molecular Formula
C9H10F3N3O6S
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C(=N2)SC(F)(F)F)O)O)O
InChI
InChI=1S/C9H10F3N3O6S/c10-9(11,12)22-6-5(19)13-8(20)15(14-6)7-4(18)3(17)2(1-16)21-7/h2-4,7,16-18H,1H2,(H,13,19,20)/t2-,3-,4-,7-/m1/s1
InChIKey
XBGLGTSJGWSREU-WVQVIYPNSA-N
Compound name
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(trifluoromethylsulfanyl)-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.02423 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.03151 168.6
[M+Na]+ 368.01345 178.7
[M-H]- 344.01695 164.3
[M+NH4]+ 363.05805 176.6
[M+K]+ 383.98739 174.2
[M+H-H2O]+ 328.02149 160.2
[M+HCOO]- 390.02243 173.4
[M+CH3COO]- 404.03808 197.5
[M+Na-2H]- 365.99890 166.5
[M]+ 345.02368 166.6
[M]- 345.02478 166.6
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.