CID 66236

79-88-9

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₄S

SMILES

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

InChI

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

InChIKey

YBHDHKAUAAYLDS-UHFFFAOYSA-N

Compound name

2-methyl-5-nitro-N-phenylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
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

No literature data available for this compound.

Patent stripe

patents stripe