CID 590774

Ethofumesate-2-keto

Structural Information

Molecular Formula
C11H12O5S
SMILES
CC1(C2=C(C=CC(=C2)OS(=O)(=O)C)OC1=O)C
InChI
InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
InChIKey
CXWYCAYNZXSHTF-UHFFFAOYSA-N
Compound name
(3,3-dimethyl-2-oxo-1-benzofuran-5-yl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

9
Patents

256.04056 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04784 149.8
[M+Na]+ 279.02978 161.3
[M-H]- 255.03328 156.2
[M+NH4]+ 274.07438 171.5
[M+K]+ 295.00372 160.4
[M+H-H2O]+ 239.03782 146.7
[M+HCOO]- 301.03876 167.1
[M+CH3COO]- 315.05441 190.3
[M+Na-2H]- 277.01523 156.1
[M]+ 256.04001 158.0
[M]- 256.04111 158.0
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.