CID 106933

1-propanesulfonic acid, 3,3'-[2-butyne-1,4-diylbis(oxy)]bis[2-hydroxy-

Structural Information

Molecular Formula
C10H18O10S2
SMILES
C(C#CCOCC(CS(=O)(=O)O)O)OCC(CS(=O)(=O)O)O
InChI
InChI=1S/C10H18O10S2/c11-9(7-21(13,14)15)5-19-3-1-2-4-20-6-10(12)8-22(16,17)18/h9-12H,3-8H2,(H,13,14,15)(H,16,17,18)
InChIKey
FMVJTYLDBPDVLA-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[4-(2-hydroxy-3-sulfopropoxy)but-2-ynoxy]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

362.03415 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04143 184.8
[M+Na]+ 385.02337 188.8
[M-H]- 361.02687 179.0
[M+NH4]+ 380.06797 192.9
[M+K]+ 400.99731 187.7
[M+H-H2O]+ 345.03141 173.6
[M+HCOO]- 407.03235 184.3
[M+CH3COO]- 421.04800 201.9
[M+Na-2H]- 383.00882 184.2
[M]+ 362.03360 185.0
[M]- 362.03470 185.0
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.