CID 24626

1,1-dicyanoethyl acetate

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

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

InChI

InChI=1S/C6H6N2O2/c1-5(9)10-6(2,3-7)4-8/h1-2H3

InChIKey

OSNAAKXQIFQLNS-UHFFFAOYSA-N

Compound name

1,1-dicyanoethyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 58
Patents: 138.04292 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]+	139.05020	155.9
[M+Na]+	161.03214	162.7
[M+NH4]+	156.07674	155.8
[M+K]+	177.00608	154.3
[M-H]-	137.03564	143.8
[M+Na-2H]-	159.01759	153.7
[M]+	138.04237	152.0
[M]-	138.04347	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe