CID 2757959

722491-37-4

Structural Information

Molecular Formula

C₉H₁₅N₃O₂

SMILES

C1CN(CCN1CCC#N)CC(=O)O

InChI

InChI=1S/C9H15N3O2/c10-2-1-3-11-4-6-12(7-5-11)8-9(13)14/h1,3-8H2,(H,13,14)

InChIKey

XOTISHXWZPZELM-UHFFFAOYSA-N

Compound name

2-[4-(2-cyanoethyl)piperazin-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.11642 Da
Monoisotopic Mass: -2.9
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]+	198.123696	139.8
[M+Na]+	220.105638	146.3
[M-H]-	196.109144	138.2
[M+NH4]+	215.150243	153.7
[M+K]+	236.079578	144.4
[M+H-H2O]+	180.113680	125.9
[M+HCOO]-	242.114621	152.7
[M+CH3COO]-	256.130271	193.8
[M+Na-2H]-	218.091086	143.0
[M]+	197.11587142	131.7
[M]-	197.11696858	131.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.