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

50
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

literature stripe

Patent stripe

patents stripe