CID 533473

Isopropylidenemalononitrile

Structural Information

Molecular Formula

C₆H₆N₂

SMILES

CC(=C(C#N)C#N)C

InChI

InChI=1S/C6H6N2/c1-5(2)6(3-7)4-8/h1-2H3

InChIKey

NVBHWAQBDJEGEO-UHFFFAOYSA-N

Compound name

2-propan-2-ylidenepropanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 238
Patents: 106.0531 Da
Monoisotopic Mass: 1.4
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]+	107.06038	138.0
[M+Na]+	129.04232	147.0
[M-H]-	105.04582	140.5
[M+NH4]+	124.08692	153.2
[M+K]+	145.01626	146.1
[M+H-H2O]+	89.050360	124.1
[M+HCOO]-	151.05130	150.0
[M+CH3COO]-	165.06695	206.9
[M+Na-2H]-	127.02777	140.2
[M]+	106.05255	129.6
[M]-	106.05365	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe