CID 12937371

3-((2-hydroxyethyl)amino)propanenitrile

Structural Information

Molecular Formula

C₅H₁₀N₂O

SMILES

C(CNCCO)C#N

InChI

InChI=1S/C5H10N2O/c6-2-1-3-7-4-5-8/h7-8H,1,3-5H2

InChIKey

ROCLWVMUUOCSKR-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 114.079315 Da
Monoisotopic Mass: -1.2
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]+	115.086591	121.5
[M+Na]+	137.068533	129.6
[M-H]-	113.072039	121.1
[M+NH4]+	132.113138	141.1
[M+K]+	153.042473	129.2
[M+H-H2O]+	97.076575	110.4
[M+HCOO]-	159.077516	141.9
[M+CH3COO]-	173.093166	183.0
[M+Na-2H]-	135.053981	128.7
[M]+	114.07876642	116.3
[M]-	114.07986358	116.3

Literature stripe

literature stripe

Patent stripe

patents stripe