CID 116877

Cyanoacetic acid anhydride

Structural Information

Molecular Formula

C₆H₄N₂O₃

SMILES

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

InChI

InChI=1S/C6H4N2O3/c7-3-1-5(9)11-6(10)2-4-8/h1-2H2

InChIKey

XOXXFRIKPZNUFO-UHFFFAOYSA-N

Compound name

(2-cyanoacetyl) 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 434
Patents: 152.02219 Da
Monoisotopic Mass: -0.3
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]+	153.02947	142.0
[M+Na]+	175.01141	151.0
[M-H]-	151.01491	144.4
[M+NH4]+	170.05601	155.9
[M+K]+	190.98535	150.9
[M+H-H2O]+	135.01945	127.7
[M+HCOO]-	197.02039	154.6
[M+CH3COO]-	211.03604	209.6
[M+Na-2H]-	172.99686	144.3
[M]+	152.02164	135.8
[M]-	152.02274	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe