CID 59281697

Schembl2259267

Structural Information

Molecular Formula

C₉H₁₄N₂

SMILES

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

InChI

InChI=1S/C9H14N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4,6H2,1-3H3

InChIKey

FTRQZXKIDLZWRS-UHFFFAOYSA-N

Compound name

2,2,4-trimethylhexanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 150.11569 Da
Monoisotopic Mass: 1.7
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]+	151.122966	148.4
[M+Na]+	173.104908	156.6
[M-H]-	149.108414	150.7
[M+NH4]+	168.149513	162.6
[M+K]+	189.078848	155.8
[M+H-H2O]+	133.112950	134.5
[M+HCOO]-	195.113891	159.3
[M+CH3COO]-	209.129541	213.4
[M+Na-2H]-	171.090356	150.6
[M]+	150.11514142	141.2
[M]-	150.11623858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe