CID 21349811

5825-42-3

Structural Information

Molecular Formula

C₁₀H₉NO₂S

SMILES

CS(=O)(=O)C1=CC=CC2=C1N=CC=C2

InChI

InChI=1S/C10H9NO2S/c1-14(12,13)9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3

InChIKey

RPUNNHCLJDHINC-UHFFFAOYSA-N

Compound name

8-methylsulfonylquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 207.0354 Da
Monoisotopic Mass: 1.1
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]+	208.04268	140.5
[M+Na]+	230.02462	151.0
[M-H]-	206.02812	144.4
[M+NH4]+	225.06922	160.0
[M+K]+	245.99856	147.3
[M+H-H2O]+	190.03266	134.5
[M+HCOO]-	252.03360	157.5
[M+CH3COO]-	266.04925	182.2
[M+Na-2H]-	228.01007	148.4
[M]+	207.03485	143.7
[M]-	207.03595	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe