CID 15429161

163210-97-7

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂

SMILES

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

InChI

InChI=1S/C12H16N2O2/c1-16-12(15)10-2-4-11(5-3-10)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3

InChIKey

BFFGYMOQOGMTBM-UHFFFAOYSA-N

Compound name

methyl 4-piperazin-1-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 362
Patents: 220.12119 Da
Monoisotopic Mass: 1.0
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]+	221.12847	150.6
[M+Na]+	243.11041	155.4
[M-H]-	219.11391	152.3
[M+NH4]+	238.15501	165.0
[M+K]+	259.08435	152.4
[M+H-H2O]+	203.11845	142.0
[M+HCOO]-	265.11939	166.8
[M+CH3COO]-	279.13504	184.4
[M+Na-2H]-	241.09586	154.4
[M]+	220.12064	145.6
[M]-	220.12174	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe