CID 72941653

1-octanesulfonic-2-sulfinic acid

Structural Information

Molecular Formula
C8H18O5S2
SMILES
CCCCCCC(CS(=O)(=O)O)S(=O)O
InChI
InChI=1S/C8H18O5S2/c1-2-3-4-5-6-8(14(9)10)7-15(11,12)13/h8H,2-7H2,1H3,(H,9,10)(H,11,12,13)
InChIKey
JXMDJDMGDMZUQW-UHFFFAOYSA-N
Compound name
2-sulfinooctane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

258.05957 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.06685 155.3
[M+Na]+ 281.04879 159.8
[M-H]- 257.05229 151.7
[M+NH4]+ 276.09339 170.6
[M+K]+ 297.02273 156.1
[M+H-H2O]+ 241.05683 149.8
[M+HCOO]- 303.05777 162.0
[M+CH3COO]- 317.07342 186.2
[M+Na-2H]- 279.03424 153.9
[M]+ 258.05902 159.2
[M]- 258.06012 159.2
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.