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: 10
Patents: 256.04056 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	257.047836	149.8
[M+Na]+	279.029778	161.3
[M-H]-	255.033284	156.2
[M+NH4]+	274.074383	171.5
[M+K]+	295.003718	160.4
[M+H-H2O]+	239.037820	146.7
[M+HCOO]-	301.038761	167.1
[M+CH3COO]-	315.054411	190.3
[M+Na-2H]-	277.015226	156.1
[M]+	256.04001142	158.0
[M]-	256.04110858	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe