CID 536079

Ethofumesate-2-hydroxy

Structural Information

Molecular Formula
C11H14O5S
SMILES
CC1(C(OC2=C1C=C(C=C2)OS(=O)(=O)C)O)C
InChI
InChI=1S/C11H14O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6,10,12H,1-3H3
InChIKey
KNHJTPLSWOEZHZ-UHFFFAOYSA-N
Compound name
(2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

11
Patents

258.05618 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.06346 151.4
[M+Na]+ 281.04540 162.1
[M-H]- 257.04890 156.3
[M+NH4]+ 276.09000 172.4
[M+K]+ 297.01934 160.9
[M+H-H2O]+ 241.05344 148.4
[M+HCOO]- 303.05438 167.0
[M+CH3COO]- 317.07003 188.6
[M+Na-2H]- 279.03085 157.3
[M]+ 258.05563 158.4
[M]- 258.05673 158.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe