CID 5289159

1-n-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyridinium

Structural Information

Molecular Formula

C₁₆H₂₁N₂O₂S

SMILES

CC1=CC(=[N+](C(=C1)C)CCC2=CC=C(C=C2)S(=O)(=O)N)C

InChI

InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1

InChIKey

UXBCHTZINZNVRG-UHFFFAOYSA-N

Compound name

4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 305.1324 Da
Monoisotopic Mass: 2.6
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]+	306.139676	170.3
[M+Na]+	328.121618	179.3
[M-H]-	304.125124	176.3
[M+NH4]+	323.166223	184.2
[M+K]+	344.095558	168.2
[M+H-H2O]+	288.129660	165.2
[M+HCOO]-	350.130601	186.7
[M+CH3COO]-	364.146251	199.1
[M+Na-2H]-	326.107066	174.5
[M]+	305.13185142	171.9
[M]-	305.13294858	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe