CID 694735

1-(3-(1,3-benzodioxol-5-yl)-1-oxo-2-propenyl)pyrrolidine

Structural Information

Molecular Formula
C14H15NO3
SMILES
C1CCN(C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2/b6-4+
InChIKey
SXFYVDPKNPGHKJ-GQCTYLIASA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

245.1052 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11248 155.4
[M+Na]+ 268.09442 161.6
[M-H]- 244.09792 162.4
[M+NH4]+ 263.13902 172.9
[M+K]+ 284.06836 160.7
[M+H-H2O]+ 228.10246 149.3
[M+HCOO]- 290.10340 173.7
[M+CH3COO]- 304.11905 167.5
[M+Na-2H]- 266.07987 157.5
[M]+ 245.10465 154.8
[M]- 245.10575 154.8
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