CID 4414245

Alpha,alpha-dimethyl-4-nitrobenzyl phenyl sulfone

Structural Information

Molecular Formula

C₁₅H₁₅NO₄S

SMILES

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

InChI

InChI=1S/C15H15NO4S/c1-15(2,12-8-10-13(11-9-12)16(17)18)21(19,20)14-6-4-3-5-7-14/h3-11H,1-2H3

InChIKey

BPNSEQLDWOOJRQ-UHFFFAOYSA-N

Compound name

1-[2-(benzenesulfonyl)propan-2-yl]-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 305.07217 Da
Monoisotopic Mass: 3.1
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]+	306.079446	167.1
[M+Na]+	328.061388	173.4
[M-H]-	304.064894	174.0
[M+NH4]+	323.105993	181.1
[M+K]+	344.035328	165.4
[M+H-H2O]+	288.069430	164.4
[M+HCOO]-	350.070371	184.6
[M+CH3COO]-	364.086021	194.2
[M+Na-2H]-	326.046836	174.9
[M]+	305.07162142	167.6
[M]-	305.07271858	167.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.