CID 118222

35193-14-7

Structural Information

Molecular Formula
C7H12O6S
SMILES
C(C#CCOCC(CS(=O)(=O)O)O)O
InChI
InChI=1S/C7H12O6S/c8-3-1-2-4-13-5-7(9)6-14(10,11)12/h7-9H,3-6H2,(H,10,11,12)
InChIKey
QZORKNSWLRFBEF-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.03546 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.04274 151.5
[M+Na]+ 247.02468 159.3
[M-H]- 223.02818 148.0
[M+NH4]+ 242.06928 166.2
[M+K]+ 262.99862 157.8
[M+H-H2O]+ 207.03272 141.1
[M+HCOO]- 269.03366 159.6
[M+CH3COO]- 283.04931 183.9
[M+Na-2H]- 245.01013 152.4
[M]+ 224.03491 149.3
[M]- 224.03601 149.3
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.