CID 52750

73928-10-6

Structural Information

Molecular Formula
C16H20N2O8S2
SMILES
CC(=O)OC(CN=C=S)C(C(C(CN=C=S)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H20N2O8S2/c1-9(19)23-13(5-17-7-27)15(25-11(3)21)16(26-12(4)22)14(6-18-8-28)24-10(2)20/h13-16H,5-6H2,1-4H3
InChIKey
WZWNBDCFQCLSHY-UHFFFAOYSA-N
Compound name
(3,4,5-triacetyloxy-1,6-diisothiocyanatohexan-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

432.0661 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.07338 195.6
[M+Na]+ 455.05532 233.8
[M+NH4]+ 450.09992 231.6
[M+K]+ 471.02926 226.3
[M-H]- 431.05882 227.4
[M+Na-2H]- 453.04077 191.5
[M]+ 432.06555 226.0
[M]- 432.06665 226.0
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.