CID 103780

53411-95-3

Structural Information

Molecular Formula

C₇H₁₃NO₂

SMILES

CCOC(C)OC(C)C#N

InChI

InChI=1S/C7H13NO2/c1-4-9-7(3)10-6(2)5-8/h6-7H,4H2,1-3H3

InChIKey

QCIGZEVBUMNSPE-UHFFFAOYSA-N

Compound name

2-(1-ethoxyethoxy)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 143.09464 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]+	144.10192	128.3
[M+Na]+	166.08386	136.6
[M-H]-	142.08736	129.2
[M+NH4]+	161.12846	147.9
[M+K]+	182.05780	137.5
[M+H-H2O]+	126.09190	117.1
[M+HCOO]-	188.09284	147.2
[M+CH3COO]-	202.10849	189.8
[M+Na-2H]-	164.06931	132.7
[M]+	143.09409	126.5
[M]-	143.09519	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe