CID 116813

70693-58-2

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₄S

SMILES

CN(C1CCCCC1)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C13H18N2O4S/c1-14(11-7-3-2-4-8-11)20(18,19)13-10-6-5-9-12(13)15(16)17/h5-6,9-11H,2-4,7-8H2,1H3

InChIKey

USBCPCFTYCPFDC-UHFFFAOYSA-N

Compound name

N-cyclohexyl-N-methyl-2-nitrobenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 8
Patents: 298.09872 Da
Monoisotopic Mass: 2.7
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]+	299.105996	163.5
[M+Na]+	321.087938	166.4
[M-H]-	297.091444	170.4
[M+NH4]+	316.132543	177.6
[M+K]+	337.061878	160.3
[M+H-H2O]+	281.095980	160.3
[M+HCOO]-	343.096921	180.3
[M+CH3COO]-	357.112571	197.2
[M+Na-2H]-	319.073386	168.4
[M]+	298.09817142	160.2
[M]-	298.09926858	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe