CID 20111961

687603-66-3

Structural Information

Molecular Formula
C16H21NO3
SMILES
CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3
InChI
InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3
InChIKey
SYHGEUNFJIGTRX-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylpentan-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

280
References

9361
Patents

275.15213 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 166.1
[M+Na]+ 298.14135 170.5
[M-H]- 274.14485 172.6
[M+NH4]+ 293.18595 182.1
[M+K]+ 314.11529 170.2
[M+H-H2O]+ 258.14939 159.6
[M+HCOO]- 320.15033 182.3
[M+CH3COO]- 334.16598 197.8
[M+Na-2H]- 296.12680 165.9
[M]+ 275.15158 166.3
[M]- 275.15268 166.3
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