CID 3044151

N-nitro-p-toluenesulfonamide

Structural Information

Molecular Formula

C₇H₈N₂O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N[N+](=O)[O-]

InChI

InChI=1S/C7H8N2O4S/c1-6-2-4-7(5-3-6)14(12,13)8-9(10)11/h2-5,8H,1H3

InChIKey

XRBIVTYUKPDCMI-UHFFFAOYSA-N

Compound name

4-methyl-N-nitrobenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 216.02048 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]+	217.02776	139.1
[M+Na]+	239.00970	150.2
[M+NH4]+	234.05430	146.2
[M+K]+	254.98364	146.9
[M-H]-	215.01320	141.2
[M+Na-2H]-	236.99515	144.8
[M]+	216.01993	141.4
[M]-	216.02103	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe