CID 482644

3-methyl-2-phenylsulfonylquinoxaline-1,4-dioxide

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₄S

SMILES

CC1=C([N+](=O)C2=CC=CC=C2N1[O-])S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C15H12N2O4S/c1-11-15(22(20,21)12-7-3-2-4-8-12)17(19)14-10-6-5-9-13(14)16(11)18/h2-10H,1H3

InChIKey

CTLVKPIGLCLINB-UHFFFAOYSA-N

Compound name

2-(benzenesulfonyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 316.0518 Da
Monoisotopic Mass: 1.4
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]+	317.059076	169.5
[M+Na]+	339.041018	179.8
[M-H]-	315.044524	174.4
[M+NH4]+	334.085623	181.7
[M+K]+	355.014958	169.4
[M+H-H2O]+	299.049060	165.7
[M+HCOO]-	361.050001	184.2
[M+CH3COO]-	375.065651	192.8
[M+Na-2H]-	337.026466	177.7
[M]+	316.05125142	170.8
[M]-	316.05234858	170.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.