CID 370024

Nsc642592

Structural Information

Molecular Formula

C₁₂H₈N₂O₆S

SMILES

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

InChI

InChI=1S/C12H8N2O6S/c15-13(16)10-7-4-8-11(14(17)18)12(10)21(19,20)9-5-2-1-3-6-9/h1-8H

InChIKey

HMOFBCBFCRAODW-UHFFFAOYSA-N

Compound name

2-(benzenesulfonyl)-1,3-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 308.0103 Da
Monoisotopic Mass: 2.4
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]+	309.01758	165.3
[M+Na]+	330.99952	170.5
[M-H]-	307.00302	172.1
[M+NH4]+	326.04412	177.3
[M+K]+	346.97346	158.8
[M+H-H2O]+	291.00756	166.1
[M+HCOO]-	353.00850	185.1
[M+CH3COO]-	367.02415	188.3
[M+Na-2H]-	328.98497	174.3
[M]+	308.00975	163.1
[M]-	308.01085	163.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.