CID 111448

Bis(2,3-dihydroxypropyl) 3,3'-thiodipropionate

Structural Information

Molecular Formula
C12H22O8S
SMILES
C(CSCCC(=O)OCC(CO)O)C(=O)OCC(CO)O
InChI
InChI=1S/C12H22O8S/c13-5-9(15)7-19-11(17)1-3-21-4-2-12(18)20-8-10(16)6-14/h9-10,13-16H,1-8H2
InChIKey
OOTUIMGUOKCPKY-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

326.10355 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.110826 173.8
[M+Na]+ 349.092768 174.9
[M-H]- 325.096274 166.9
[M+NH4]+ 344.137373 184.5
[M+K]+ 365.066708 173.5
[M+H-H2O]+ 309.100810 167.3
[M+HCOO]- 371.101751 182.2
[M+CH3COO]- 385.117401 195.9
[M+Na-2H]- 347.078216 169.1
[M]+ 326.10300142 179.1
[M]- 326.10409858 179.1
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