CID 13843

Cyanomethyl acetate

Structural Information

Molecular Formula

SMILES

CC(=O)OCC#N

InChI

InChI=1S/C4H5NO2/c1-4(6)7-3-2-5/h3H2,1H3

InChIKey

AJEHNBIPLQJTNU-UHFFFAOYSA-N

Compound name

cyanomethyl acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 594
Patents: 99.03203 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]+	100.03931	115.0
[M+Na]+	122.02125	124.9
[M-H]-	98.024754	116.4
[M+NH4]+	117.06585	136.2
[M+K]+	137.99519	125.6
[M+H-H2O]+	82.029290	104.4
[M+HCOO]-	144.03023	135.8
[M+CH3COO]-	158.04588	179.4
[M+Na-2H]-	120.00670	122.0
[M]+	99.031481	112.0
[M]-	99.032579	112.0

Literature stripe

literature stripe

Patent stripe

patents stripe