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]+ 211.027076 147.7
[M+Na]+ 233.009018 155.9
[M-H]- 209.012524 144.4
[M+NH4]+ 228.053623 162.9
[M+K]+ 248.982958 154.6
[M+H-H2O]+ 193.017060 137.5
[M+HCOO]- 255.018001 156.1
[M+CH3COO]- 269.033651 181.2
[M+Na-2H]- 230.994466 149.1
[M]+ 210.01925142 145.2
[M]- 210.02034858 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.