CID 496544

Nsc693232

Structural Information

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

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09816 166.8
[M+Na]+ 333.08010 169.5
[M-H]- 309.08360 169.0
[M+NH4]+ 328.12470 180.9
[M+K]+ 349.05404 168.7
[M+H-H2O]+ 293.08814 163.5
[M+HCOO]- 355.08908 168.1
[M+CH3COO]- 369.10473 193.3
[M+Na-2H]- 331.06555 164.5
[M]+ 310.09033 165.4
[M]- 310.09143 165.4
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.