CID 580485

Alpha-nitrobenzyl phenyl sulfone

Structural Information

Molecular Formula
C13H11NO4S
SMILES
C1=CC=C(C=C1)C([N+](=O)[O-])S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H11NO4S/c15-14(16)13(11-7-3-1-4-8-11)19(17,18)12-9-5-2-6-10-12/h1-10,13H
InChIKey
NXYDACGBBYORBZ-UHFFFAOYSA-N
Compound name
[benzenesulfonyl(nitro)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0409 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04818 154.3
[M+Na]+ 300.03012 167.6
[M+NH4]+ 295.07472 162.1
[M+K]+ 316.00406 162.8
[M-H]- 276.03362 158.6
[M+Na-2H]- 298.01557 163.1
[M]+ 277.04035 157.8
[M]- 277.04145 157.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.