CID 501126

Chembl342361

Structural Information

Molecular Formula

C₁₈H₁₅NO₃S

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)CS(=O)(=O)C3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C18H15NO3S/c20-19-13-5-4-8-18(19)23(21,22)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2

InChIKey

AAGCEVUFYXNMQF-UHFFFAOYSA-N

Compound name

1-oxido-2-[(4-phenylphenyl)methylsulfonyl]pyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 325.07727 Da
Monoisotopic Mass: 2.5
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]+	326.08455	174.8
[M+Na]+	348.06649	182.2
[M-H]-	324.06999	182.2
[M+NH4]+	343.11109	186.2
[M+K]+	364.04043	171.2
[M+H-H2O]+	308.07453	170.1
[M+HCOO]-	370.07547	191.0
[M+CH3COO]-	384.09112	193.9
[M+Na-2H]-	346.05194	181.3
[M]+	325.07672	173.7
[M]-	325.07782	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe