CID 17319

Piperylone

Structural Information

Molecular Formula
C17H23N3O
SMILES
CCC1=C(NN(C1=O)C2CCN(CC2)C)C3=CC=CC=C3
InChI
InChI=1S/C17H23N3O/c1-3-15-16(13-7-5-4-6-8-13)18-20(17(15)21)14-9-11-19(2)12-10-14/h4-8,14,18H,3,9-12H2,1-2H3
InChIKey
LBFGQUCAQWAFNN-UHFFFAOYSA-N
Compound name
4-ethyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1443
Patents

285.1841 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.191376 170.0
[M+Na]+ 308.173318 176.9
[M-H]- 284.176824 174.2
[M+NH4]+ 303.217923 182.7
[M+K]+ 324.147258 170.8
[M+H-H2O]+ 268.181360 159.9
[M+HCOO]- 330.182301 186.0
[M+CH3COO]- 344.197951 179.7
[M+Na-2H]- 306.158766 169.4
[M]+ 285.18355142 165.9
[M]- 285.18464858 165.9
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