CID 138154

Tert-butylmalononitrile

Structural Information

Molecular Formula

C₇H₁₀N₂

SMILES

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

InChI

InChI=1S/C7H10N2/c1-7(2,3)6(4-8)5-9/h6H,1-3H3

InChIKey

TUJPHMQZSDKRSL-UHFFFAOYSA-N

Compound name

2-tert-butylpropanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 720
Patents: 122.0844 Da
Monoisotopic Mass: 1.6
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]+	123.091676	143.3
[M+Na]+	145.073618	152.1
[M-H]-	121.077124	145.9
[M+NH4]+	140.118223	158.2
[M+K]+	161.047558	151.7
[M+H-H2O]+	105.081660	129.6
[M+HCOO]-	167.082601	154.6
[M+CH3COO]-	181.098251	209.1
[M+Na-2H]-	143.059066	146.1
[M]+	122.08385142	135.6
[M]-	122.08494858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe