CID 103057

Acetic acid, cyano-, anhydride with acetic acid

Structural Information

Molecular Formula

SMILES

CC(=O)OC(=O)CC#N

InChI

InChI=1S/C5H5NO3/c1-4(7)9-5(8)2-3-6/h2H2,1H3

InChIKey

JVRSBFYXWUIUNN-UHFFFAOYSA-N

Compound name

acetyl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 300
Patents: 127.02694 Da
Monoisotopic Mass: -0.2
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]+	128.03422	124.5
[M+Na]+	150.01616	133.8
[M+NH4]+	145.06076	127.9
[M+K]+	165.99010	127.3
[M-H]-	126.01966	115.7
[M+Na-2H]-	148.00161	125.3
[M]+	127.02639	122.2
[M]-	127.02749	122.2

Literature stripe

literature stripe

Patent stripe

patents stripe