CID 82441

10193-99-4

Structural Information

Molecular Formula
C13H20O8S4
SMILES
C(C(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)S
InChI
InChI=1S/C13H20O8S4/c14-9(1-22)18-5-13(6-19-10(15)2-23,7-20-11(16)3-24)8-21-12(17)4-25/h22-25H,1-8H2
InChIKey
RUDUCNPHDIMQCY-UHFFFAOYSA-N
Compound name
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16127
Patents

432.0041 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.01138 197.7
[M+Na]+ 454.99332 197.6
[M-H]- 430.99682 193.1
[M+NH4]+ 450.03792 205.3
[M+K]+ 470.96726 191.4
[M+H-H2O]+ 415.00136 189.7
[M+HCOO]- 477.00230 192.5
[M+CH3COO]- 491.01795 219.1
[M+Na-2H]- 452.97877 195.5
[M]+ 432.00355 204.6
[M]- 432.00465 204.6
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