CID 379021

Nsc662783

Structural Information

Molecular Formula

C₁₀H₁₀O₃S

SMILES

C#CC(CS(=O)(=O)C1=CC=CC=C1)O

InChI

InChI=1S/C10H10O3S/c1-2-9(11)8-14(12,13)10-6-4-3-5-7-10/h1,3-7,9,11H,8H2

InChIKey

LNVINWTUKMJRMV-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)but-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.03506 Da
Monoisotopic Mass: 0.6
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]+	211.04234	153.4
[M+Na]+	233.02428	163.3
[M-H]-	209.02778	155.1
[M+NH4]+	228.06888	169.9
[M+K]+	248.99822	159.3
[M+H-H2O]+	193.03232	142.2
[M+HCOO]-	255.03326	164.2
[M+CH3COO]-	269.04891	187.8
[M+Na-2H]-	231.00973	155.4
[M]+	210.03451	149.6
[M]-	210.03561	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.