CID 496774

Nsc699024

Structural Information

Molecular Formula
C12H22O5S2
SMILES
CC1(OC(C(C(O1)C(CO)O)O)C2SCCCS2)C
InChI
InChI=1S/C12H22O5S2/c1-12(2)16-9(7(14)6-13)8(15)10(17-12)11-18-4-3-5-19-11/h7-11,13-15H,3-6H2,1-2H3
InChIKey
IKGFMIIHNKJQTL-UHFFFAOYSA-N
Compound name
1-[6-(1,3-dithian-2-yl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.09088 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09816 164.9
[M+Na]+ 333.08010 167.3
[M-H]- 309.08360 166.7
[M+NH4]+ 328.12470 177.1
[M+K]+ 349.05404 166.0
[M+H-H2O]+ 293.08814 160.3
[M+HCOO]- 355.08908 164.9
[M+CH3COO]- 369.10473 194.3
[M+Na-2H]- 331.06555 164.4
[M]+ 310.09033 162.0
[M]- 310.09143 162.0
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.