CID 257970

1576-38-1

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H12N2O4S/c1-10-5-7-13(8-6-10)20(18,19)14-11-3-2-4-12(9-11)15(16)17/h2-9,14H,1H3

InChIKey

BRMWHPKATJJZBE-UHFFFAOYSA-N

Compound name

4-methyl-N-(3-nitrophenyl)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 5
Patents: 292.0518 Da
Monoisotopic Mass: 2.6
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]+	293.059076	160.9
[M+Na]+	315.041018	167.5
[M-H]-	291.044524	167.9
[M+NH4]+	310.085623	175.1
[M+K]+	331.014958	159.2
[M+H-H2O]+	275.049060	157.7
[M+HCOO]-	337.050001	181.4
[M+CH3COO]-	351.065651	193.9
[M+Na-2H]-	313.026466	168.3
[M]+	292.05125142	160.8
[M]-	292.05234858	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe