CID 118852

35633-50-2

Structural Information

Molecular Formula

C₆H₁₁NO₂

SMILES

COCCOCCC#N

InChI

InChI=1S/C6H11NO2/c1-8-5-6-9-4-2-3-7/h2,4-6H2,1H3

InChIKey

ZAGOKQGYDCMNPT-UHFFFAOYSA-N

Compound name

3-(2-methoxyethoxy)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 129.07898 Da
Monoisotopic Mass: -0.4
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]+	130.08626	121.4
[M+Na]+	152.06820	130.5
[M-H]-	128.07170	122.4
[M+NH4]+	147.11280	141.6
[M+K]+	168.04214	131.0
[M+H-H2O]+	112.07624	110.4
[M+HCOO]-	174.07718	142.5
[M+CH3COO]-	188.09283	185.6
[M+Na-2H]-	150.05365	128.9
[M]+	129.07843	120.5
[M]-	129.07953	120.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe