CID 300505

20320-46-1

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₃

SMILES

CN1CCN(CC1)C(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C13H16N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)

InChIKey

ZAFOSGZICIJIGO-UHFFFAOYSA-N

Compound name

2-(4-methylpiperazine-1-carbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 248.11609 Da
Monoisotopic Mass: -2.4
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]+	249.12337	156.8
[M+Na]+	271.10531	167.9
[M+NH4]+	266.14991	162.9
[M+K]+	287.07925	163.3
[M-H]-	247.10881	157.8
[M+Na-2H]-	269.09076	161.8
[M]+	248.11554	158.3
[M]-	248.11664	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe