CID 3054358

2-pyrrolidineethanol, alpha-(3-methoxyphenyl)-1-methyl-, acetate (ester), (r*,s*)-

Structural Information

Molecular Formula
C16H23NO3
SMILES
CC(=O)O[C@H](C[C@@H]1CCCN1C)C2=CC(=CC=C2)OC
InChI
InChI=1S/C16H23NO3/c1-12(18)20-16(11-14-7-5-9-17(14)2)13-6-4-8-15(10-13)19-3/h4,6,8,10,14,16H,5,7,9,11H2,1-3H3/t14-,16+/m0/s1
InChIKey
KBSXWGAHGUUBFZ-GOEBONIOSA-N
Compound name
[(1R)-1-(3-methoxyphenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

277.1678 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.175076 166.7
[M+Na]+ 300.157018 171.7
[M-H]- 276.160524 171.5
[M+NH4]+ 295.201623 183.1
[M+K]+ 316.130958 170.0
[M+H-H2O]+ 260.165060 158.9
[M+HCOO]- 322.166001 185.9
[M+CH3COO]- 336.181651 199.8
[M+Na-2H]- 298.142466 165.5
[M]+ 277.16725142 168.0
[M]- 277.16834858 168.0
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