CID 245976

Dicyanomethyl acetate

Structural Information

Molecular Formula

C₅H₄N₂O₂

SMILES

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

InChI

InChI=1S/C5H4N2O2/c1-4(8)9-5(2-6)3-7/h5H,1H3

InChIKey

NDYMFSJJUOHLFJ-UHFFFAOYSA-N

Compound name

dicyanomethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 124.027275 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]+	125.034551	137.2
[M+Na]+	147.016493	146.3
[M-H]-	123.019999	139.7
[M+NH4]+	142.061098	151.9
[M+K]+	162.990433	146.5
[M+H-H2O]+	107.024535	123.2
[M+HCOO]-	169.025476	149.8
[M+CH3COO]-	183.041126	207.4
[M+Na-2H]-	145.001941	139.9
[M]+	124.02672642	130.4
[M]-	124.02782358	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe