CID 796442

223785-97-5

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₄S

SMILES

CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C11H15N3O4S/c1-12-6-8-13(9-7-12)19(17,18)11-4-2-10(3-5-11)14(15)16/h2-5H,6-9H2,1H3

InChIKey

WXLNVAHDEMUAMA-UHFFFAOYSA-N

Compound name

1-methyl-4-(4-nitrophenyl)sulfonylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 28
Patents: 285.07834 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]+	286.08562	156.6
[M+Na]+	308.06756	168.2
[M+NH4]+	303.11216	162.9
[M+K]+	324.04150	164.5
[M-H]-	284.07106	159.0
[M+Na-2H]-	306.05301	162.3
[M]+	285.07779	159.0
[M]-	285.07889	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe