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]+ 211.06348 143.2
[M+Na]+ 233.04542 149.7
[M-H]- 209.04892 142.2
[M+NH4]+ 228.09002 161.6
[M+K]+ 249.01936 149.0
[M+H-H2O]+ 193.05346 138.5
[M+HCOO]- 255.05440 157.9
[M+CH3COO]- 269.07005 180.1
[M+Na-2H]- 231.03087 144.7
[M]+ 210.05565 148.3
[M]- 210.05675 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.