CID 3087116

5-perfluoropropylthio-6-azuridine

Structural Information

Molecular Formula
C11H10F7N3O6S
SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C(=N2)SC(C(C(F)(F)F)(F)F)(F)F)O)O)O
InChI
InChI=1S/C11H10F7N3O6S/c12-9(13,10(14,15)16)11(17,18)28-6-5(25)19-8(26)21(20-6)7-4(24)3(23)2(1-22)27-7/h2-4,7,22-24H,1H2,(H,19,25,26)/t2-,3-,4-,7-/m1/s1
InChIKey
GOPINJPBRDPPMQ-WVQVIYPNSA-N
Compound name
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.01785 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.02513 186.7
[M+Na]+ 468.00707 196.1
[M-H]- 444.01057 177.5
[M+NH4]+ 463.05167 190.4
[M+K]+ 483.98101 191.1
[M+H-H2O]+ 428.01511 175.8
[M+HCOO]- 490.01605 183.8
[M+CH3COO]- 504.03170 215.7
[M+Na-2H]- 465.99252 185.0
[M]+ 445.01730 179.2
[M]- 445.01840 179.2
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.