CID 121500

3-(1-methyl-3-propylpyrrolidin-3-yl)phenyl acetate

Structural Information

Molecular Formula
C16H23NO2
SMILES
CCCC1(CCN(C1)C)C2=CC(=CC=C2)OC(=O)C
InChI
InChI=1S/C16H23NO2/c1-4-8-16(9-10-17(3)12-16)14-6-5-7-15(11-14)19-13(2)18/h5-7,11H,4,8-10,12H2,1-3H3
InChIKey
JSVPVVXSCRJFAT-UHFFFAOYSA-N
Compound name
[3-(1-methyl-3-propylpyrrolidin-3-yl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

261.17288 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.18016 162.5
[M+Na]+ 284.16210 168.9
[M-H]- 260.16560 167.6
[M+NH4]+ 279.20670 181.8
[M+K]+ 300.13604 166.3
[M+H-H2O]+ 244.17014 155.4
[M+HCOO]- 306.17108 182.5
[M+CH3COO]- 320.18673 196.4
[M+Na-2H]- 282.14755 163.6
[M]+ 261.17233 163.3
[M]- 261.17343 163.3
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

patents stripe