CID 6366083

85567-51-7

Structural Information

Molecular Formula

C₁₂H₁₂O₃S₂

SMILES

C1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=CS2

InChI

InChI=1S/C12H12O3S2/c13-17(14,12-6-2-1-3-7-12)15-9-8-11-5-4-10-16-11/h1-7,10H,8-9H2

InChIKey

SXYFRONLEKYUEC-UHFFFAOYSA-N

Compound name

2-thiophen-2-ylethyl benzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 268.0228 Da
Monoisotopic Mass: 2.9
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]+	269.03008	158.0
[M+Na]+	291.01202	169.3
[M+NH4]+	286.05662	166.6
[M+K]+	306.98596	160.8
[M-H]-	267.01552	160.9
[M+Na-2H]-	288.99747	164.6
[M]+	268.02225	161.4
[M]-	268.02335	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe