CID 361302

Nsc624249

Structural Information

Molecular Formula

C₁₀H₁₀O₃S

SMILES

C1=CC=C(C=C1)S(=O)(=O)CC#CCO

InChI

InChI=1S/C10H10O3S/c11-8-4-5-9-14(12,13)10-6-2-1-3-7-10/h1-3,6-7,11H,8-9H2

InChIKey

BFCLJCOWXLRTLM-UHFFFAOYSA-N

Compound name

4-(benzenesulfonyl)but-2-yn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.03506 Da
Monoisotopic Mass: 0.5
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]+	211.042336	153.3
[M+Na]+	233.024278	163.7
[M-H]-	209.027784	155.1
[M+NH4]+	228.068883	170.1
[M+K]+	248.998218	159.2
[M+H-H2O]+	193.032320	142.1
[M+HCOO]-	255.033261	165.1
[M+CH3COO]-	269.048911	185.8
[M+Na-2H]-	231.009726	156.3
[M]+	210.03451142	149.9
[M]-	210.03560858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.