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]+ 318.27913 182.5
[M+Na]+ 340.26107 186.7
[M-H]- 316.26457 186.3
[M+NH4]+ 335.30567 199.5
[M+K]+ 356.23501 182.3
[M+H-H2O]+ 300.26911 174.2
[M+HCOO]- 362.27005 201.3
[M+CH3COO]- 376.28570 210.0
[M+Na-2H]- 338.24652 181.9
[M]+ 317.27130 184.9
[M]- 317.27240 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.