CID 557539

4,4,4-trimethoxybutanenitrile

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

COC(CCC#N)(OC)OC

InChI

InChI=1S/C7H13NO3/c1-9-7(10-2,11-3)5-4-6-8/h4-5H2,1-3H3

InChIKey

GSUSVAUWAKSSGP-UHFFFAOYSA-N

Compound name

4,4,4-trimethoxybutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 159.08954 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]+	160.09682	132.3
[M+Na]+	182.07876	141.4
[M+NH4]+	177.12336	135.9
[M+K]+	198.05270	134.4
[M-H]-	158.08226	123.7
[M+Na-2H]-	180.06421	133.5
[M]+	159.08899	130.2
[M]-	159.09009	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe