CID 51433

71824-64-1

Structural Information

Molecular Formula
C13H17NO2
SMILES
CCCC1(CC(OC1=O)C)C2=CC=CC=N2
InChI
InChI=1S/C13H17NO2/c1-3-7-13(9-10(2)16-12(13)15)11-6-4-5-8-14-11/h4-6,8,10H,3,7,9H2,1-2H3
InChIKey
DSCBNRKPZTXASX-UHFFFAOYSA-N
Compound name
5-methyl-3-propyl-3-pyridin-2-yloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 147.9
[M+Na]+ 242.11515 156.0
[M-H]- 218.11865 154.0
[M+NH4]+ 237.15975 167.6
[M+K]+ 258.08909 154.5
[M+H-H2O]+ 202.12319 141.4
[M+HCOO]- 264.12413 169.0
[M+CH3COO]- 278.13978 187.2
[M+Na-2H]- 240.10060 152.6
[M]+ 219.12538 149.0
[M]- 219.12648 149.0
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.