CID 33360

Ethofumesate

Structural Information

Molecular Formula
C13H18O5S
SMILES
CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C
InChI
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
InChIKey
IRCMYGHHKLLGHV-UHFFFAOYSA-N
Compound name
(2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

30
References

24365
Patents

286.0875 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09478 160.0
[M+Na]+ 309.07672 170.2
[M-H]- 285.08022 166.0
[M+NH4]+ 304.12132 180.5
[M+K]+ 325.05066 169.5
[M+H-H2O]+ 269.08476 156.4
[M+HCOO]- 331.08570 176.4
[M+CH3COO]- 345.10135 197.1
[M+Na-2H]- 307.06217 165.3
[M]+ 286.08695 169.5
[M]- 286.08805 169.5
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.