CID 86127310

1-(2,3-dihydro-6-methyl-1h-pyrrolizin-5-yl)-1,4-pentanedione

Structural Information

Molecular Formula
C13H17NO2
SMILES
CC1=C(N2CCCC2=C1)C(=O)CCC(=O)C
InChI
InChI=1S/C13H17NO2/c1-9-8-11-4-3-7-14(11)13(9)12(16)6-5-10(2)15/h8H,3-7H2,1-2H3
InChIKey
NLJUZIDVCBWHAK-UHFFFAOYSA-N
Compound name
1-(2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl)pentane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 152.6
[M+Na]+ 242.11515 160.2
[M-H]- 218.11865 155.9
[M+NH4]+ 237.15975 174.4
[M+K]+ 258.08909 158.0
[M+H-H2O]+ 202.12319 147.0
[M+HCOO]- 264.12413 173.2
[M+CH3COO]- 278.13978 190.4
[M+Na-2H]- 240.10060 152.0
[M]+ 219.12538 154.3
[M]- 219.12648 154.3
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.