CID 246774

1-(piperidin-1-yl)butane-1,3-dione

Structural Information

Molecular Formula
C9H15NO2
SMILES
CC(=O)CC(=O)N1CCCCC1
InChI
InChI=1S/C9H15NO2/c1-8(11)7-9(12)10-5-3-2-4-6-10/h2-7H2,1H3
InChIKey
OVIHQCKYIOKFFX-UHFFFAOYSA-N
Compound name
1-piperidin-1-ylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

169.11028 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.11756 138.1
[M+Na]+ 192.09950 142.5
[M-H]- 168.10300 139.3
[M+NH4]+ 187.14410 156.8
[M+K]+ 208.07344 142.1
[M+H-H2O]+ 152.10754 131.6
[M+HCOO]- 214.10848 155.9
[M+CH3COO]- 228.12413 178.4
[M+Na-2H]- 190.08495 140.9
[M]+ 169.10973 134.4
[M]- 169.11083 134.4
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