CID 71359

Schembl122721

Structural Information

Molecular Formula
C17H23N4O3
SMILES
C[C@@H]1CCC[C@@H](N1[N+]2=NOC(=C2)NC(=O)C3=CC=C(C=C3)OC)C
InChI
InChI=1S/C17H22N4O3/c1-12-5-4-6-13(2)21(12)20-11-16(24-19-20)18-17(22)14-7-9-15(23-3)10-8-14/h7-13H,4-6H2,1-3H3/p+1/t12-,13+
InChIKey
TXPUBJSOHAMNEI-BETUJISGSA-O
Compound name
N-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]oxadiazol-3-ium-5-yl]-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

569
Patents

331.177 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.184276 180.8
[M+Na]+ 354.166218 186.4
[M-H]- 330.169724 187.5
[M+NH4]+ 349.210823 190.1
[M+K]+ 370.140158 178.4
[M+H-H2O]+ 314.174260 172.8
[M+HCOO]- 376.175201 197.4
[M+CH3COO]- 390.190851 204.3
[M+Na-2H]- 352.151666 183.7
[M]+ 331.17645142 179.2
[M]- 331.17754858 179.2
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

patents stripe