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
1
Annotation Hits

41
References

98
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

literature stripe

Patent stripe

patents stripe