CID 86127012

1-(2,3-dihydro-1h-pyrrolizin-5-yl)-1,4-pentanedione

Structural Information

Molecular Formula
C12H15NO2
SMILES
CC(=O)CCC(=O)C1=CC=C2N1CCC2
InChI
InChI=1S/C12H15NO2/c1-9(14)4-7-12(15)11-6-5-10-3-2-8-13(10)11/h5-6H,2-4,7-8H2,1H3
InChIKey
BDWPPPWPSZSWII-UHFFFAOYSA-N
Compound name
1-(6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

205.11028 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 148.7
[M+Na]+ 228.09950 155.8
[M-H]- 204.10300 151.8
[M+NH4]+ 223.14410 170.8
[M+K]+ 244.07344 153.8
[M+H-H2O]+ 188.10754 142.8
[M+HCOO]- 250.10848 169.7
[M+CH3COO]- 264.12413 186.2
[M+Na-2H]- 226.08495 149.2
[M]+ 205.10973 149.6
[M]- 205.11083 149.6
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

patents stripe