CID 51357211

1005500-75-3

Structural Information

Molecular Formula

C₁₀H₁₁NO₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(C)C#C

InChI

InChI=1S/C10H11NO2S/c1-4-11(3)14(12,13)10-7-5-9(2)6-8-10/h1,5-8H,2-3H3

InChIKey

VRNLIJIYOKNEOP-UHFFFAOYSA-N

Compound name

N-ethynyl-N,4-dimethylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 209.05106 Da
Monoisotopic Mass: 1.8
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]+	210.05834	152.0
[M+Na]+	232.04028	162.6
[M-H]-	208.04378	156.4
[M+NH4]+	227.08488	169.7
[M+K]+	248.01422	159.8
[M+H-H2O]+	192.04832	140.2
[M+HCOO]-	254.04926	166.0
[M+CH3COO]-	268.06491	196.0
[M+Na-2H]-	230.02573	154.5
[M]+	209.05051	149.8
[M]-	209.05161	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe