CID 459628

6-methanesulfonylquinoline

Structural Information

Molecular Formula

C₁₀H₉NO₂S

SMILES

CS(=O)(=O)C1=CC2=C(C=C1)N=CC=C2

InChI

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

InChIKey

AUXTUJFKCPIINH-UHFFFAOYSA-N

Compound name

6-methylsulfonylquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 207.0354 Da
Monoisotopic Mass: 0.7
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]+	208.042676	140.5
[M+Na]+	230.024618	151.0
[M-H]-	206.028124	144.4
[M+NH4]+	225.069223	160.0
[M+K]+	245.998558	147.3
[M+H-H2O]+	190.032660	134.5
[M+HCOO]-	252.033601	157.5
[M+CH3COO]-	266.049251	182.2
[M+Na-2H]-	228.010066	148.4
[M]+	207.03485142	143.7
[M]-	207.03594858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe