CID 106931

67874-61-7

Structural Information

Molecular Formula
C6H10O6S
SMILES
C(C#COCC(CS(=O)(=O)O)O)O
InChI
InChI=1S/C6H10O6S/c7-2-1-3-12-4-6(8)5-13(9,10)11/h6-8H,2,4-5H2,(H,9,10,11)
InChIKey
KZALDFBXDANNHR-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(3-hydroxyprop-1-ynoxy)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.0198 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.02708 147.7
[M+Na]+ 233.00902 155.9
[M-H]- 209.01252 144.4
[M+NH4]+ 228.05362 162.9
[M+K]+ 248.98296 154.6
[M+H-H2O]+ 193.01706 137.5
[M+HCOO]- 255.01800 156.1
[M+CH3COO]- 269.03365 181.2
[M+Na-2H]- 230.99447 149.1
[M]+ 210.01925 145.2
[M]- 210.02035 145.2
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.