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 198.1
[M+Na]+ 455.05532 234.3
[M-H]- 431.05882 227.0
[M+NH4]+ 450.09992 238.7
[M+K]+ 471.02926 197.4
[M+H-H2O]+ 415.06336 189.7
[M+HCOO]- 477.06430 222.5
[M+CH3COO]- 491.07995 231.6
[M+Na-2H]- 453.04077 191.4
[M]+ 432.06555 223.7
[M]- 432.06665 223.7
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

patents stripe