CID 796442

1-methyl-4-((4-nitrophenyl)sulfonyl)piperazine

Structural Information

Molecular Formula
C11H15N3O4S
SMILES
CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H15N3O4S/c1-12-6-8-13(9-7-12)19(17,18)11-4-2-10(3-5-11)14(15)16/h2-5H,6-9H2,1H3
InChIKey
WXLNVAHDEMUAMA-UHFFFAOYSA-N
Compound name
1-methyl-4-(4-nitrophenyl)sulfonylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

31
Patents

285.07834 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08562 160.2
[M+Na]+ 308.06756 165.6
[M-H]- 284.07106 164.0
[M+NH4]+ 303.11216 172.3
[M+K]+ 324.04150 158.3
[M+H-H2O]+ 268.07560 156.5
[M+HCOO]- 330.07654 173.8
[M+CH3COO]- 344.09219 189.5
[M+Na-2H]- 306.05301 165.9
[M]+ 285.07779 156.8
[M]- 285.07889 156.8
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