CID 21894

5694-65-5

Structural Information

Molecular Formula

C₆H₄N₂O₂

SMILES

C1COC(=C(C#N)C#N)O1

InChI

InChI=1S/C6H4N2O2/c7-3-5(4-8)6-9-1-2-10-6/h1-2H2

InChIKey

PWPZBDNODBHUSS-UHFFFAOYSA-N

Compound name

2-(1,3-dioxolan-2-ylidene)propanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 136.02728 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]+	137.03456	136.6
[M+Na]+	159.01650	146.1
[M-H]-	135.02000	140.3
[M+NH4]+	154.06110	150.0
[M+K]+	174.99044	144.9
[M+H-H2O]+	119.02454	121.4
[M+HCOO]-	181.02548	147.8
[M+CH3COO]-	195.04113	206.3
[M+Na-2H]-	157.00195	140.1
[M]+	136.02673	128.1
[M]-	136.02783	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe