CID 2051411

717904-36-4

Structural Information

Molecular Formula

C₇H₁₂N₂O₃

SMILES

CN1CCN(CC1)C(=O)C(=O)O

InChI

InChI=1S/C7H12N2O3/c1-8-2-4-9(5-3-8)6(10)7(11)12/h2-5H2,1H3,(H,11,12)

InChIKey

QRHXDMKVURFNSW-UHFFFAOYSA-N

Compound name

2-(4-methylpiperazin-1-yl)-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 172.0848 Da
Monoisotopic Mass: -2.8
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]+	173.092076	136.9
[M+Na]+	195.074018	142.8
[M-H]-	171.077524	136.0
[M+NH4]+	190.118623	153.7
[M+K]+	211.047958	142.2
[M+H-H2O]+	155.082060	130.2
[M+HCOO]-	217.083001	152.7
[M+CH3COO]-	231.098651	175.1
[M+Na-2H]-	193.059466	139.6
[M]+	172.08425142	132.9
[M]-	172.08534858	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe