CID 10957591

117137-66-3

Structural Information

Molecular Formula
C18H23NO3
SMILES
C1CCN(C1)C(=O)CCCC/C=C/C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3+
InChIKey
UUHCCOYKUNWUQJ-XVNBXDOJSA-N
Compound name
(E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

301.1678 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.17508 174.2
[M+Na]+ 324.15702 178.5
[M-H]- 300.16052 180.3
[M+NH4]+ 319.20162 189.3
[M+K]+ 340.13096 176.7
[M+H-H2O]+ 284.16506 167.3
[M+HCOO]- 346.16600 191.1
[M+CH3COO]- 360.18165 200.7
[M+Na-2H]- 322.14247 174.1
[M]+ 301.16725 174.9
[M]- 301.16835 174.9
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.