CID 3035712

71254-91-6

Structural Information

Molecular Formula

C₁₃H₁₉N₂O₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC([N+](=C2)C)(C)C

InChI

InChI=1S/C13H19N2O2S/c1-11-5-7-12(8-6-11)18(16,17)15-9-13(2,3)14(4)10-15/h5-8,10H,9H2,1-4H3/q+1

InChIKey

PSMDXWOUDYBQGK-UHFFFAOYSA-N

Compound name

1,5,5-trimethyl-3-(4-methylphenyl)sulfonyl-4H-imidazol-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 267.11673 Da
Monoisotopic Mass: 1.4
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]+	268.12401	157.4
[M+Na]+	290.10595	171.6
[M+NH4]+	285.15055	167.1
[M+K]+	306.07989	164.7
[M-H]-	266.10945	160.6
[M+Na-2H]-	288.09140	165.8
[M]+	267.11618	161.3
[M]-	267.11728	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe