CID 736532

86620-62-4

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₂

SMILES

CN1CCN(CC1)C2=CC=C(C=C2)C(=O)O

InChI

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

InChIKey

UCFZVQHKTRSZMM-UHFFFAOYSA-N

Compound name

4-(4-methylpiperazin-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 581
Patents: 220.12119 Da
Monoisotopic Mass: -0.9
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	150.3
[M+Na]+	243.11041	156.1
[M-H]-	219.11391	152.4
[M+NH4]+	238.15501	164.9
[M+K]+	259.08435	153.0
[M+H-H2O]+	203.11845	141.9
[M+HCOO]-	265.11939	166.5
[M+CH3COO]-	279.13504	186.2
[M+Na-2H]-	241.09586	153.4
[M]+	220.12064	145.8
[M]-	220.12174	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe