CID 89693

22397-31-5

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₃

SMILES

C(COCCOCCOCCC#N)C#N

InChI

InChI=1S/C10H16N2O3/c11-3-1-5-13-7-9-15-10-8-14-6-2-4-12/h1-2,5-10H2

InChIKey

XEICSQLBXZSODE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 349
Patents: 212.11609 Da
Monoisotopic Mass: -0.8
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]+	213.12337	146.1
[M+Na]+	235.10531	154.0
[M-H]-	211.10881	147.9
[M+NH4]+	230.14991	158.6
[M+K]+	251.07925	153.5
[M+H-H2O]+	195.11335	131.4
[M+HCOO]-	257.11429	159.2
[M+CH3COO]-	271.12994	218.3
[M+Na-2H]-	233.09076	149.5
[M]+	212.11554	143.0
[M]-	212.11664	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe