CID 96708

4-nitrophenyl phenyl sulfone

Structural Information

Molecular Formula
C12H9NO4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H
InChIKey
OECHJYYZMSUILG-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

263.02524 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.032516 154.1
[M+Na]+ 286.014458 161.4
[M-H]- 262.017964 161.3
[M+NH4]+ 281.059063 169.8
[M+K]+ 301.988398 153.6
[M+H-H2O]+ 246.022500 151.5
[M+HCOO]- 308.023441 174.2
[M+CH3COO]- 322.039091 184.9
[M+Na-2H]- 283.999906 161.9
[M]+ 263.02469142 154.1
[M]- 263.02578858 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe