CID 3034378

Benfuresate

Structural Information

Molecular Formula

C₁₂H₁₆O₄S

SMILES

CCS(=O)(=O)OC1=CC2=C(C=C1)OCC2(C)C

InChI

InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3

InChIKey

QGQSRQPXXMTJCM-UHFFFAOYSA-N

Compound name

(3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 18527
Patents: 256.07693 Da
Monoisotopic Mass: 2.7
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]+	257.08421	155.2
[M+Na]+	279.06615	166.0
[M+NH4]+	274.11075	164.5
[M+K]+	295.04009	159.3
[M-H]-	255.06965	156.9
[M+Na-2H]-	277.05160	159.9
[M]+	256.07638	157.9
[M]-	256.07748	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe