CID 75219

1-(p-toluenesulfonyl)imidazole

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂S

SMILES

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

InChI

InChI=1S/C10H10N2O2S/c1-9-2-4-10(5-3-9)15(13,14)12-7-6-11-8-12/h2-8H,1H3

InChIKey

YJYMYJRAQYREBT-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonylimidazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 725
Patents: 222.0463 Da
Monoisotopic Mass: 1.6
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]+	223.053576	146.8
[M+Na]+	245.035518	157.6
[M-H]-	221.039024	152.1
[M+NH4]+	240.080123	165.0
[M+K]+	261.009458	154.0
[M+H-H2O]+	205.043560	139.9
[M+HCOO]-	267.044501	165.0
[M+CH3COO]-	281.060151	183.0
[M+Na-2H]-	243.020966	151.0
[M]+	222.04575142	150.0
[M]-	222.04684858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe