CID 4553

Ns-398

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₅S

SMILES

CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2CCCCC2

InChI

InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

InChIKey

KTDZCOWXCWUPEO-UHFFFAOYSA-N

Compound name

N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1353
References: 1665
Patents: 314.09363 Da
Monoisotopic Mass: 2.9
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]+	315.10091	163.6
[M+Na]+	337.08285	173.3
[M+NH4]+	332.12745	170.1
[M+K]+	353.05679	169.7
[M-H]-	313.08635	167.2
[M+Na-2H]-	335.06830	169.1
[M]+	314.09308	166.1
[M]-	314.09418	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe