CID 28629

Benzoic acid, p-amino-, 3-(diethylamino)propyl ester, hydrochloride

Structural Information

Molecular Formula

C₁₄H₂₂N₂O₂

SMILES

CCN(CC)CCCOC(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C14H22N2O2/c1-3-16(4-2)10-5-11-18-14(17)12-6-8-13(15)9-7-12/h6-9H,3-5,10-11,15H2,1-2H3

InChIKey

IGYSCUBTDYKFBB-UHFFFAOYSA-N

Compound name

3-(diethylamino)propyl 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 250.16812 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.175396	161.2
[M+Na]+	273.157338	165.8
[M-H]-	249.160844	165.1
[M+NH4]+	268.201943	178.2
[M+K]+	289.131278	164.6
[M+H-H2O]+	233.165380	153.6
[M+HCOO]-	295.166321	185.7
[M+CH3COO]-	309.181971	203.6
[M+Na-2H]-	271.142786	163.5
[M]+	250.16757142	163.5
[M]-	250.16866858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe