CID 363891

1-nitro-4-[(phenylsulfonyl)methyl]benzene

Structural Information

Molecular Formula

C₁₃H₁₁NO₄S

SMILES

C1=CC=C(C=C1)S(=O)(=O)CC2=CC=C(C=C2)[N+](=O)[O-]

InChI

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

InChIKey

YPRBJNYHZJWBGQ-UHFFFAOYSA-N

Compound name

1-(benzenesulfonylmethyl)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 7
Patents: 277.0409 Da
Monoisotopic Mass: 1.9
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	155.3
[M+Na]+	300.03012	169.4
[M+NH4]+	295.07472	163.2
[M+K]+	316.00406	163.8
[M-H]-	276.03362	159.9
[M+Na-2H]-	298.01557	164.1
[M]+	277.04035	159.0
[M]-	277.04145	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe