CID 85891

1-cyanoallyl acetate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C6H7NO2/c1-3-6(4-7)9-5(2)8/h3,6H,1H2,2H3

InChIKey

MEHLEOUIWVWVBF-UHFFFAOYSA-N

Compound name

1-cyanoprop-2-enyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 360
Patents: 125.047676 Da
Monoisotopic Mass: 0.7
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]+	126.05495	125.8
[M+Na]+	148.03689	135.3
[M+NH4]+	143.08150	129.6
[M+K]+	164.01083	128.1
[M-H]-	124.04040	117.4
[M+Na-2H]-	146.02234	126.8
[M]+	125.04713	123.7
[M]-	125.04822	123.7

Literature stripe

literature stripe

Patent stripe

patents stripe