CID 476608

1-ethylsulfonyl-2h-quinoline-2-carbonitrile

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

CCS(=O)(=O)N1C(C=CC2=CC=CC=C21)C#N

InChI

InChI=1S/C12H12N2O2S/c1-2-17(15,16)14-11(9-13)8-7-10-5-3-4-6-12(10)14/h3-8,11H,2H2,1H3

InChIKey

JCDFQMNTFDZOHU-UHFFFAOYSA-N

Compound name

1-ethylsulfonyl-2H-quinoline-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 248.06195 Da
Monoisotopic Mass: 1.8
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]+	249.069226	160.7
[M+Na]+	271.051168	172.1
[M-H]-	247.054674	163.8
[M+NH4]+	266.095773	176.7
[M+K]+	287.025108	167.0
[M+H-H2O]+	231.059210	148.0
[M+HCOO]-	293.060151	172.4
[M+CH3COO]-	307.075801	202.1
[M+Na-2H]-	269.036616	165.0
[M]+	248.06140142	158.1
[M]-	248.06249858	158.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.