CID 84558

14618-78-1

Structural Information

Molecular Formula

C₆H₁₁NO₂

SMILES

COC(CCC#N)OC

InChI

InChI=1S/C6H11NO2/c1-8-6(9-2)4-3-5-7/h6H,3-4H2,1-2H3

InChIKey

XJHNCGVHPLDMRK-UHFFFAOYSA-N

Compound name

4,4-dimethoxybutanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 341
Patents: 129.07898 Da
Monoisotopic Mass: 0.1
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	123.0
[M+Na]+	152.06820	131.8
[M-H]-	128.07170	124.0
[M+NH4]+	147.11280	143.1
[M+K]+	168.04214	132.6
[M+H-H2O]+	112.07624	111.9
[M+HCOO]-	174.07718	143.1
[M+CH3COO]-	188.09283	186.3
[M+Na-2H]-	150.05365	129.1
[M]+	129.07843	121.4
[M]-	129.07953	121.4

Literature stripe

literature stripe

Patent stripe

patents stripe