CID 99556

50257-39-1

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S

SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2C=CN=C2)C

InChI

InChI=1S/C12H14N2O2S/c1-9-6-10(2)12(11(3)7-9)17(15,16)14-5-4-13-8-14/h4-8H,1-3H3

InChIKey

XFHVQSPNDDOABS-UHFFFAOYSA-N

Compound name

1-(2,4,6-trimethylphenyl)sulfonylimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 250.0776 Da
Monoisotopic Mass: 2.3
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]+	251.08488	156.8
[M+Na]+	273.06682	170.0
[M+NH4]+	268.11142	164.1
[M+K]+	289.04076	164.0
[M-H]-	249.07032	158.6
[M+Na-2H]-	271.05227	163.2
[M]+	250.07705	159.7
[M]-	250.07815	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe