CID 26545

O-phenethylbenzoic acid 3-(dimethylamino)propyl ester hydrochloride

Structural Information

Molecular Formula
C20H25NO2
SMILES
CN(C)CCCOC(=O)C1=CC=CC=C1CCC2=CC=CC=C2
InChI
InChI=1S/C20H25NO2/c1-21(2)15-8-16-23-20(22)19-12-7-6-11-18(19)14-13-17-9-4-3-5-10-17/h3-7,9-12H,8,13-16H2,1-2H3
InChIKey
XDJNFBMNHYRWRR-UHFFFAOYSA-N
Compound name
3-(dimethylamino)propyl 2-(2-phenylethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.18854 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19582 177.7
[M+Na]+ 334.17776 181.8
[M-H]- 310.18126 184.7
[M+NH4]+ 329.22236 192.2
[M+K]+ 350.15170 178.8
[M+H-H2O]+ 294.18580 168.5
[M+HCOO]- 356.18674 201.1
[M+CH3COO]- 370.20239 212.8
[M+Na-2H]- 332.16321 180.0
[M]+ 311.18799 181.1
[M]- 311.18909 181.1
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.