CID 261143

Nsc93063

Structural Information

Molecular Formula
C17H20O7S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2C(OC3C2OC(O3)(C)C)C4CSC(=S=O)S4
InChI
InChI=1S/C17H20O7S4/c1-9-4-6-10(7-5-9)28(19,20)24-13-12(11-8-25-16(26-11)27-18)21-15-14(13)22-17(2,3)23-15/h4-7,11-15H,8H2,1-3H3
InChIKey
DTXXISPQLZREMC-UHFFFAOYSA-N
Compound name
[2,2-dimethyl-5-(2-sulfinyl-1,3-dithiolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.0092 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.01648 206.4
[M+Na]+ 486.99842 215.7
[M-H]- 463.00192 216.4
[M+NH4]+ 482.04302 220.1
[M+K]+ 502.97236 213.8
[M+H-H2O]+ 447.00646 209.1
[M+HCOO]- 509.00740 206.2
[M+CH3COO]- 523.02305 215.1
[M+Na-2H]- 484.98387 208.1
[M]+ 464.00865 211.4
[M]- 464.00975 211.4
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.