CID 3080889

62414-75-9

Structural Information

Molecular Formula
C12H15NO7S
SMILES
CC(=O)O[C@@H]1CO[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)N=C=S
InChI
InChI=1S/C12H15NO7S/c1-6(14)18-9-4-17-12(13-5-21)11(20-8(3)16)10(9)19-7(2)15/h9-12H,4H2,1-3H3/t9-,10-,11+,12+/m1/s1
InChIKey
RCHZRAFPHKCWRI-WYUUTHIRSA-N
Compound name
[(3R,4R,5S,6S)-4,5-diacetyloxy-6-isothiocyanatooxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

95
References

24
Patents

317.05692 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06420 170.1
[M+Na]+ 340.04614 176.3
[M+NH4]+ 335.09074 173.7
[M+K]+ 356.02008 173.0
[M-H]- 316.04964 169.4
[M+Na-2H]- 338.03159 169.2
[M]+ 317.05637 170.5
[M]- 317.05747 170.5
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

patents stripe