CID 2724793

58879-34-8

Structural Information

Molecular Formula

C₁₂H₁₄O₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CCC(=O)O2

InChI

InChI=1S/C12H14O5S/c1-9-2-5-11(6-3-9)18(14,15)16-8-10-4-7-12(13)17-10/h2-3,5-6,10H,4,7-8H2,1H3/t10-/m0/s1

InChIKey

MGAXYKDBRBNWKT-JTQLQIEISA-N

Compound name

[(2S)-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 270.05618 Da
Monoisotopic Mass: 1.6
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]+	271.06346	158.3
[M+Na]+	293.04540	168.6
[M+NH4]+	288.09000	165.0
[M+K]+	309.01934	164.2
[M-H]-	269.04890	160.7
[M+Na-2H]-	291.03085	162.4
[M]+	270.05563	160.7
[M]-	270.05673	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe