CID 555619

Methyl phenylsulfonylacetate

Structural Information

Molecular Formula

C₉H₁₀O₄S

SMILES

COC(=O)CS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChIKey

NLEAIFBNKPYTGN-UHFFFAOYSA-N

Compound name

methyl 2-(benzenesulfonyl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 271
Patents: 214.02998 Da
Monoisotopic Mass: 1.1
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]+	215.03726	142.8
[M+Na]+	237.01920	151.0
[M-H]-	213.02270	146.8
[M+NH4]+	232.06380	161.7
[M+K]+	252.99314	149.2
[M+H-H2O]+	197.02724	137.1
[M+HCOO]-	259.02818	161.0
[M+CH3COO]-	273.04383	181.2
[M+Na-2H]-	235.00465	147.4
[M]+	214.02943	147.3
[M]-	214.03053	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe