CID 3053128

69552-14-3

Structural Information

Molecular Formula
C18H27NO2
SMILES
CCC(=O)OC1(CCN(C1C)CC(C)C)C2=CC=CC=C2
InChI
InChI=1S/C18H27NO2/c1-5-17(20)21-18(16-9-7-6-8-10-16)11-12-19(15(18)4)13-14(2)3/h6-10,14-15H,5,11-13H2,1-4H3
InChIKey
PZJHATYZJFSIPY-UHFFFAOYSA-N
Compound name
[2-methyl-1-(2-methylpropyl)-3-phenylpyrrolidin-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.2042 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.21148 171.5
[M+Na]+ 312.19342 176.8
[M-H]- 288.19692 176.3
[M+NH4]+ 307.23802 189.6
[M+K]+ 328.16736 174.2
[M+H-H2O]+ 272.20146 164.3
[M+HCOO]- 334.20240 189.9
[M+CH3COO]- 348.21805 203.2
[M+Na-2H]- 310.17887 170.4
[M]+ 289.20365 172.4
[M]- 289.20475 172.4
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.