CID 96132

17209-72-2

Structural Information

Molecular Formula

C₇H₁₄N₂O₂

SMILES

C(CN(CCO)CCO)C#N

InChI

InChI=1S/C7H14N2O2/c8-2-1-3-9(4-6-10)5-7-11/h10-11H,1,3-7H2

InChIKey

ZSIRWYMANRZZPE-UHFFFAOYSA-N

Compound name

3-[bis(2-hydroxyethyl)amino]propanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 644
Patents: 158.10553 Da
Monoisotopic Mass: -1.4
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]+	159.112806	133.0
[M+Na]+	181.094748	140.0
[M-H]-	157.098254	132.3
[M+NH4]+	176.139353	150.9
[M+K]+	197.068688	140.0
[M+H-H2O]+	141.102790	121.3
[M+HCOO]-	203.103731	152.1
[M+CH3COO]-	217.119381	191.0
[M+Na-2H]-	179.080196	138.0
[M]+	158.10498142	129.1
[M]-	158.10607858	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe