CID 21900816

Schembl330799

Structural Information

Molecular Formula
C8H16O5S
SMILES
C(CS)C(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C8H16O5S/c9-3-8(4-10,5-11)6-13-7(12)1-2-14/h9-11,14H,1-6H2
InChIKey
FCOXGXKAORLROD-UHFFFAOYSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

879
Patents

224.07184 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.079116 150.3
[M+Na]+ 247.061058 155.1
[M-H]- 223.064564 146.0
[M+NH4]+ 242.105663 166.7
[M+K]+ 263.034998 153.1
[M+H-H2O]+ 207.069100 145.5
[M+HCOO]- 269.070041 162.3
[M+CH3COO]- 283.085691 178.9
[M+Na-2H]- 245.046506 151.4
[M]+ 224.07129142 153.9
[M]- 224.07238858 153.9
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