CID 23742

Dimethylmalononitrile

Structural Information

Molecular Formula

C₅H₆N₂

SMILES

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

InChI

InChI=1S/C5H6N2/c1-5(2,3-6)4-7/h1-2H3

InChIKey

BCMJJXWXMZYZKN-UHFFFAOYSA-N

Compound name

2,2-dimethylpropanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 784
Patents: 94.0531 Da
Monoisotopic Mass: 0.8
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]+	95.060376	136.0
[M+Na]+	117.04232	145.5
[M-H]-	93.045824	138.8
[M+NH4]+	112.08692	151.7
[M+K]+	133.01626	145.2
[M+H-H2O]+	77.050360	122.6
[M+HCOO]-	139.05130	148.4
[M+CH3COO]-	153.06695	205.1
[M+Na-2H]-	115.02777	140.5
[M]+	94.052551	128.4
[M]-	94.053649	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe