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

1
Annotation Hits: 1
References: 261
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	144.4
[M+Na]+	237.01920	155.2
[M+NH4]+	232.06380	151.4
[M+K]+	252.99314	148.9
[M-H]-	213.02270	144.3
[M+Na-2H]-	235.00465	149.6
[M]+	214.02943	146.2
[M]-	214.03053	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe