CID 9839188

61338-13-4

Structural Information

Molecular Formula

C₁₇H₁₉N₃O₂

SMILES

CN1CCN(C(C1)C2=CC=CC=C2)C3=C(C=CC=N3)C(=O)O

InChI

InChI=1S/C17H19N3O2/c1-19-10-11-20(15(12-19)13-6-3-2-4-7-13)16-14(17(21)22)8-5-9-18-16/h2-9,15H,10-12H2,1H3,(H,21,22)

InChIKey

HCVDLMUVEGPGGH-UHFFFAOYSA-N

Compound name

2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 67
Patents: 297.14774 Da
Monoisotopic Mass: -0.1
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]+	298.155016	171.6
[M+Na]+	320.136958	177.2
[M-H]-	296.140464	175.3
[M+NH4]+	315.181563	181.2
[M+K]+	336.110898	171.9
[M+H-H2O]+	280.145000	160.5
[M+HCOO]-	342.145941	185.8
[M+CH3COO]-	356.161591	180.4
[M+Na-2H]-	318.122406	173.7
[M]+	297.14719142	167.0
[M]-	297.14828858	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe