CID 50731

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

Structural Information

Molecular Formula
C20H26N2O2
SMILES
CN(CCCC1=CC=CC=C1)CCCOC(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C20H26N2O2/c1-22(14-5-9-17-7-3-2-4-8-17)15-6-16-24-20(23)18-10-12-19(21)13-11-18/h2-4,7-8,10-13H,5-6,9,14-16,21H2,1H3
InChIKey
SJYXXMUPCIHOQN-UHFFFAOYSA-N
Compound name
3-[methyl(3-phenylpropyl)amino]propyl 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.19943 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.20671 181.7
[M+Na]+ 349.18865 184.8
[M-H]- 325.19215 188.1
[M+NH4]+ 344.23325 194.9
[M+K]+ 365.16259 181.6
[M+H-H2O]+ 309.19669 172.1
[M+HCOO]- 371.19763 205.5
[M+CH3COO]- 385.21328 217.2
[M+Na-2H]- 347.17410 183.5
[M]+ 326.19888 183.4
[M]- 326.19998 183.4
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.