CID 2761178

80518-57-6

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₂

SMILES

CCOC(=O)C1=CC=C(C=C1)N2CCNCC2

InChI

InChI=1S/C13H18N2O2/c1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3

InChIKey

OQEHTFFLOHTFSB-UHFFFAOYSA-N

Compound name

ethyl 4-piperazin-1-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 656
Patents: 234.13683 Da
Monoisotopic Mass: 1.4
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]+	235.144106	155.1
[M+Na]+	257.126048	159.5
[M-H]-	233.129554	156.5
[M+NH4]+	252.170653	168.9
[M+K]+	273.099988	156.2
[M+H-H2O]+	217.134090	146.2
[M+HCOO]-	279.135031	170.9
[M+CH3COO]-	293.150681	187.4
[M+Na-2H]-	255.111496	158.3
[M]+	234.13628142	150.4
[M]-	234.13737858	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe