CID 48955

Benzoic acid, 3-(n-methyl-n-(3-phenylpropyl)amino)propyl ester, hydrochloride

Structural Information

Molecular Formula
C20H25NO2
SMILES
CN(CCCC1=CC=CC=C1)CCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H25NO2/c1-21(15-8-12-18-10-4-2-5-11-18)16-9-17-23-20(22)19-13-6-3-7-14-19/h2-7,10-11,13-14H,8-9,12,15-17H2,1H3
InChIKey
QIVNSGVTKLBZGQ-UHFFFAOYSA-N
Compound name
3-[methyl(3-phenylpropyl)amino]propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.18854 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19582 177.8
[M+Na]+ 334.17776 190.2
[M+NH4]+ 329.22236 185.7
[M+K]+ 350.15170 181.7
[M-H]- 310.18126 182.8
[M+Na-2H]- 332.16321 186.5
[M]+ 311.18799 181.0
[M]- 311.18909 181.0
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

No patent data available for this compound.