CID 370022

Nsc642589

Structural Information

Molecular Formula

C₁₃H₁₁NO₄S

SMILES

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

InChI

InChI=1S/C13H11NO4S/c15-14(16)12-8-4-5-9-13(12)19(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2

InChIKey

NBXXKVXNVMHZEP-UHFFFAOYSA-N

Compound name

1-benzylsulfonyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 277.0409 Da
Monoisotopic Mass: 2.5
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]+	278.04818	158.8
[M+Na]+	300.03012	165.7
[M-H]-	276.03362	165.8
[M+NH4]+	295.07472	173.9
[M+K]+	316.00406	157.6
[M+H-H2O]+	260.03816	155.9
[M+HCOO]-	322.03910	178.5
[M+CH3COO]-	336.05475	188.0
[M+Na-2H]-	298.01557	166.0
[M]+	277.04035	159.2
[M]-	277.04145	159.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.