CID 92973653

Ns00117066

Structural Information

Molecular Formula
C14H17NO3
SMILES
C[C@H](C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3
InChI
InChI=1S/C14H17NO3/c1-10(15-6-2-3-7-15)14(16)11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,2-3,6-7,9H2,1H3/t10-/m1/s1
InChIKey
NIYQOTCYXGXMPI-SNVBAGLBSA-N
Compound name
(2R)-1-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

38
Patents

247.12085 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12813 156.5
[M+Na]+ 270.11007 161.9
[M-H]- 246.11357 163.5
[M+NH4]+ 265.15467 173.7
[M+K]+ 286.08401 162.1
[M+H-H2O]+ 230.11811 150.4
[M+HCOO]- 292.11905 173.5
[M+CH3COO]- 306.13470 168.4
[M+Na-2H]- 268.09552 157.5
[M]+ 247.12030 156.2
[M]- 247.12140 156.2
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

No patent data available for this compound.