CID 43592136

15029-35-3

Structural Information

Molecular Formula

C₉H₁₅N₃O₂

SMILES

C1CN(CCN1CCO)C(=O)CC#N

InChI

InChI=1S/C9H15N3O2/c10-2-1-9(14)12-5-3-11(4-6-12)7-8-13/h13H,1,3-8H2

InChIKey

AODPMINRVKXUEM-UHFFFAOYSA-N

Compound name

3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.11642 Da
Monoisotopic Mass: -1.3
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]+	198.12370	140.2
[M+Na]+	220.10564	146.8
[M-H]-	196.10914	138.6
[M+NH4]+	215.15024	154.2
[M+K]+	236.07958	144.9
[M+H-H2O]+	180.11368	126.4
[M+HCOO]-	242.11462	153.1
[M+CH3COO]-	256.13027	193.2
[M+Na-2H]-	218.09109	143.3
[M]+	197.11587	132.0
[M]-	197.11697	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe