CID 3066133

Alpha-phenyl-1-pyrrolidineethanol 3,4-dichlorobenzoate (ester) hydrochloride

Structural Information

Molecular Formula
C19H19Cl2NO2
SMILES
C1CCN(C1)CC(C2=CC=CC=C2)OC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H19Cl2NO2/c20-16-9-8-15(12-17(16)21)19(23)24-18(13-22-10-4-5-11-22)14-6-2-1-3-7-14/h1-3,6-9,12,18H,4-5,10-11,13H2
InChIKey
CQGYWMFIMHJTQR-UHFFFAOYSA-N
Compound name
(1-phenyl-2-pyrrolidin-1-ylethyl) 3,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.07928 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08656 184.4
[M+Na]+ 386.06850 190.6
[M-H]- 362.07200 191.2
[M+NH4]+ 381.11310 197.9
[M+K]+ 402.04244 183.9
[M+H-H2O]+ 346.07654 175.9
[M+HCOO]- 408.07748 193.8
[M+CH3COO]- 422.09313 193.7
[M+Na-2H]- 384.05395 182.3
[M]+ 363.07873 186.2
[M]- 363.07983 186.2
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.