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
1
Annotation Hits

0
References

11
Patents

326.10355 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11083 173.8
[M+Na]+ 349.09277 174.9
[M-H]- 325.09627 166.9
[M+NH4]+ 344.13737 184.5
[M+K]+ 365.06671 173.5
[M+H-H2O]+ 309.10081 167.3
[M+HCOO]- 371.10175 182.2
[M+CH3COO]- 385.11740 195.9
[M+Na-2H]- 347.07822 169.1
[M]+ 326.10300 179.1
[M]- 326.10410 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