CID 264224

4,4-dimethylheptanedinitrile

Structural Information

Molecular Formula

C₉H₁₄N₂

SMILES

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

InChI

InChI=1S/C9H14N2/c1-9(2,5-3-7-10)6-4-8-11/h3-6H2,1-2H3

InChIKey

PXAXNOYLUCYRRJ-UHFFFAOYSA-N

Compound name

4,4-dimethylheptanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 150.11569 Da
Monoisotopic Mass: 1.5
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]+	151.12297	146.8
[M+Na]+	173.10491	155.3
[M-H]-	149.10841	149.2
[M+NH4]+	168.14951	161.1
[M+K]+	189.07885	154.2
[M+H-H2O]+	133.11295	132.9
[M+HCOO]-	195.11389	158.5
[M+CH3COO]-	209.12954	212.9
[M+Na-2H]-	171.09036	150.0
[M]+	150.11514	140.2
[M]-	150.11624	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe