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

4
Annotation Hits: 5
References: 19906
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	153.4
[M+Na]+	279.06615	163.5
[M-H]-	255.06965	159.3
[M+NH4]+	274.11075	175.0
[M+K]+	295.04009	162.4
[M+H-H2O]+	239.07419	149.8
[M+HCOO]-	301.07513	170.0
[M+CH3COO]-	315.09078	190.7
[M+Na-2H]-	277.05160	159.3
[M]+	256.07638	160.7
[M]-	256.07748	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe