CID 52255

Benzoic acid, p-amino-, 3-(n-methyl-n-(4-phenylbutyl)amino)propyl ester, hydrochloride

Structural Information

Molecular Formula
C21H28N2O2
SMILES
CN(CCCCC1=CC=CC=C1)CCCOC(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C21H28N2O2/c1-23(15-6-5-10-18-8-3-2-4-9-18)16-7-17-25-21(24)19-11-13-20(22)14-12-19/h2-4,8-9,11-14H,5-7,10,15-17,22H2,1H3
InChIKey
VYSLVHOMSJUOBX-UHFFFAOYSA-N
Compound name
3-[methyl(4-phenylbutyl)amino]propyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.2151 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.22238 186.2
[M+Na]+ 363.20432 188.9
[M-H]- 339.20782 192.4
[M+NH4]+ 358.24892 198.9
[M+K]+ 379.17826 185.4
[M+H-H2O]+ 323.21236 176.4
[M+HCOO]- 385.21330 209.7
[M+CH3COO]- 399.22895 220.2
[M+Na-2H]- 361.18977 187.4
[M]+ 340.21455 188.3
[M]- 340.21565 188.3
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.