CID 106724

67633-91-4

Structural Information

Molecular Formula
C7H14O5S
SMILES
CCCCC(C(=O)OC)S(=O)(=O)O
InChI
InChI=1S/C7H14O5S/c1-3-4-5-6(7(8)12-2)13(9,10)11/h6H,3-5H2,1-2H3,(H,9,10,11)
InChIKey
UBYPTUABMDKJNG-UHFFFAOYSA-N
Compound name
1-methoxy-1-oxohexane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.0562 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.063476 143.2
[M+Na]+ 233.045418 149.7
[M-H]- 209.048924 142.2
[M+NH4]+ 228.090023 161.6
[M+K]+ 249.019358 149.0
[M+H-H2O]+ 193.053460 138.5
[M+HCOO]- 255.054401 157.9
[M+CH3COO]- 269.070051 180.1
[M+Na-2H]- 231.030866 144.7
[M]+ 210.05565142 148.3
[M]- 210.05674858 148.3
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.