CID 2761085

1-[4-(methylsulfonyl)-2-nitrophenyl]piperidine-4-carboxamide

Structural Information

Molecular Formula
C13H17N3O5S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)N2CCC(CC2)C(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O5S/c1-22(20,21)10-2-3-11(12(8-10)16(18)19)15-6-4-9(5-7-15)13(14)17/h2-3,8-9H,4-7H2,1H3,(H2,14,17)
InChIKey
IBSMYCRTQCRCJF-UHFFFAOYSA-N
Compound name
1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.0889 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09618 168.8
[M+Na]+ 350.07812 172.9
[M-H]- 326.08162 173.1
[M+NH4]+ 345.12272 179.8
[M+K]+ 366.05206 165.4
[M+H-H2O]+ 310.08616 165.5
[M+HCOO]- 372.08710 182.6
[M+CH3COO]- 386.10275 200.2
[M+Na-2H]- 348.06357 172.1
[M]+ 327.08835 164.5
[M]- 327.08945 164.5
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.