CID 99462

14152-97-7

Structural Information

Molecular Formula
C15H19NO9S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1
InChIKey
WOWNQYXIQWQJRJ-UXXRCYHCSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

42
References

430
Patents

389.07806 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08534 182.0
[M+Na]+ 412.06728 186.1
[M-H]- 388.07078 186.7
[M+NH4]+ 407.11188 192.6
[M+K]+ 428.04122 187.9
[M+H-H2O]+ 372.07532 175.0
[M+HCOO]- 434.07626 195.6
[M+CH3COO]- 448.09191 221.6
[M+Na-2H]- 410.05273 178.5
[M]+ 389.07751 191.2
[M]- 389.07861 191.2
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.