CID 44981

63884-97-9

Structural Information

Molecular Formula

C₈H₁₅NO₂

SMILES

CCCCOC(C)OCC#N

InChI

InChI=1S/C8H15NO2/c1-3-4-6-10-8(2)11-7-5-9/h8H,3-4,6-7H2,1-2H3

InChIKey

OKBJRKOUQCYMFY-UHFFFAOYSA-N

Compound name

2-(1-butoxyethoxy)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 157.11028 Da
Monoisotopic Mass: 1.5
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]+	158.11756	131.0
[M+Na]+	180.09950	139.2
[M-H]-	156.10300	131.7
[M+NH4]+	175.14410	150.2
[M+K]+	196.07344	139.5
[M+H-H2O]+	140.10754	119.6
[M+HCOO]-	202.10848	150.6
[M+CH3COO]-	216.12413	191.8
[M+Na-2H]-	178.08495	136.2
[M]+	157.10973	130.2
[M]-	157.11083	130.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.