CID 93786

57741-46-5

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₄

SMILES

C(COCCOCCOCCOCCC#N)C#N

InChI

InChI=1S/C12H20N2O4/c13-3-1-5-15-7-9-17-11-12-18-10-8-16-6-2-4-14/h1-2,5-12H2

InChIKey

KCHBZKXCYRHBDY-UHFFFAOYSA-N

Compound name

3-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 232
Patents: 256.1423 Da
Monoisotopic Mass: -1.0
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]+	257.149576	151.7
[M+Na]+	279.131518	159.0
[M-H]-	255.135024	153.3
[M+NH4]+	274.176123	163.1
[M+K]+	295.105458	158.7
[M+H-H2O]+	239.139560	136.7
[M+HCOO]-	301.140501	164.6
[M+CH3COO]-	315.156151	223.4
[M+Na-2H]-	277.116966	154.7
[M]+	256.14175142	150.0
[M]-	256.14284858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe