CID 519297

3-(phenylsulfonyl)thiophene

Structural Information

Molecular Formula

C₁₀H₈O₂S₂

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=CSC=C2

InChI

InChI=1S/C10H8O2S2/c11-14(12,10-6-7-13-8-10)9-4-2-1-3-5-9/h1-8H

InChIKey

LGGLKPFTYFIQSY-UHFFFAOYSA-N

Compound name

3-(benzenesulfonyl)thiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 164
Patents: 223.99657 Da
Monoisotopic Mass: 2.4
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]+	225.00385	147.6
[M+Na]+	246.98579	157.9
[M-H]-	222.98929	155.1
[M+NH4]+	242.03039	168.4
[M+K]+	262.95973	153.3
[M+H-H2O]+	206.99383	142.4
[M+HCOO]-	268.99477	163.0
[M+CH3COO]-	283.01042	181.5
[M+Na-2H]-	244.97124	150.4
[M]+	223.99602	150.5
[M]-	223.99712	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe