CID 2945682

104741-23-3

Structural Information

Molecular Formula
C12H16N2O5S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O5S/c1-19-12-6-5-10(9-11(12)14(15)16)20(17,18)13-7-3-2-4-8-13/h5-6,9H,2-4,7-8H2,1H3
InChIKey
KSNCXVFNNAPSDE-UHFFFAOYSA-N
Compound name
1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.078 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08528 163.7
[M+Na]+ 323.06722 168.5
[M-H]- 299.07072 168.6
[M+NH4]+ 318.11182 176.5
[M+K]+ 339.04116 161.7
[M+H-H2O]+ 283.07526 160.4
[M+HCOO]- 345.07620 178.4
[M+CH3COO]- 359.09185 191.9
[M+Na-2H]- 321.05267 169.0
[M]+ 300.07745 161.7
[M]- 300.07855 161.7
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.