CID 200313

1507-65-9

Structural Information

Molecular Formula
C21H35NO
SMILES
CCCCCCCN1CCC(C1)(CCC)C2=CC(=CC=C2)OC
InChI
InChI=1S/C21H35NO/c1-4-6-7-8-9-15-22-16-14-21(18-22,13-5-2)19-11-10-12-20(17-19)23-3/h10-12,17H,4-9,13-16,18H2,1-3H3
InChIKey
IBDXYXBQJWQQFY-UHFFFAOYSA-N
Compound name
1-heptyl-3-(3-methoxyphenyl)-3-propylpyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.27185 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.279126 182.5
[M+Na]+ 340.261068 186.7
[M-H]- 316.264574 186.3
[M+NH4]+ 335.305673 199.5
[M+K]+ 356.235008 182.3
[M+H-H2O]+ 300.269110 174.2
[M+HCOO]- 362.270051 201.3
[M+CH3COO]- 376.285701 210.0
[M+Na-2H]- 338.246516 181.9
[M]+ 317.27130142 184.9
[M]- 317.27239858 184.9
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.