CID 3566348

1-nitrocyclohexyl p-tolyl sulfone

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2(CCCCC2)[N+](=O)[O-]
InChI
InChI=1S/C13H17NO4S/c1-11-5-7-12(8-6-11)19(17,18)13(14(15)16)9-3-2-4-10-13/h5-8H,2-4,9-10H2,1H3
InChIKey
LQWHWFTZSFBTCN-UHFFFAOYSA-N
Compound name
1-methyl-4-(1-nitrocyclohexyl)sulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.08783 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 158.1
[M+Na]+ 306.07705 169.5
[M+NH4]+ 301.12165 167.3
[M+K]+ 322.05099 163.0
[M-H]- 282.08055 162.0
[M+Na-2H]- 304.06250 166.2
[M]+ 283.08728 161.3
[M]- 283.08838 161.3
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

No patent data available for this compound.