CID 2761085

849035-88-7

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 165.8
[M+Na]+ 350.07812 175.0
[M+NH4]+ 345.12272 170.9
[M+K]+ 366.05206 173.0
[M-H]- 326.08162 168.0
[M+Na-2H]- 348.06357 169.8
[M]+ 327.08835 167.6
[M]- 327.08945 167.6
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.