CID 107245

(2,3-dihydroxypropyl)bis(2-cyanethyl)amine

Structural Information

Molecular Formula

C₉H₁₅N₃O₂

SMILES

C(CN(CCC#N)CC(CO)O)C#N

InChI

InChI=1S/C9H15N3O2/c10-3-1-5-12(6-2-4-11)7-9(14)8-13/h9,13-14H,1-2,5-8H2

InChIKey

GAPDHXRQKMUCKH-UHFFFAOYSA-N

Compound name

3-[2-cyanoethyl(2,3-dihydroxypropyl)amino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 19
Patents: 197.11642 Da
Monoisotopic Mass: -1.7
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	152.5
[M+Na]+	220.105638	159.1
[M-H]-	196.109144	153.4
[M+NH4]+	215.150243	164.4
[M+K]+	236.079578	159.0
[M+H-H2O]+	180.113680	137.7
[M+HCOO]-	242.114621	163.6
[M+CH3COO]-	256.130271	217.7
[M+Na-2H]-	218.091086	153.5
[M]+	197.11587142	145.2
[M]-	197.11696858	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe