CID 3066133

109554-80-5

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]+ 364.086556 184.4
[M+Na]+ 386.068498 190.6
[M-H]- 362.072004 191.2
[M+NH4]+ 381.113103 197.9
[M+K]+ 402.042438 183.9
[M+H-H2O]+ 346.076540 175.9
[M+HCOO]- 408.077481 193.8
[M+CH3COO]- 422.093131 193.7
[M+Na-2H]- 384.053946 182.3
[M]+ 363.07873142 186.2
[M]- 363.07982858 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.