CID 12656145

4,4-dimethylpentanenitrile

Structural Information

Molecular Formula

C₇H₁₃N

SMILES

CC(C)(C)CCC#N

InChI

InChI=1S/C7H13N/c1-7(2,3)5-4-6-8/h4-5H2,1-3H3

InChIKey

VXVUDUCBEZFQGY-UHFFFAOYSA-N

Compound name

4,4-dimethylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2914
Patents: 111.1048 Da
Monoisotopic Mass: 2.0
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]+	112.11208	124.9
[M+Na]+	134.09402	135.3
[M+NH4]+	129.13862	130.0
[M+K]+	150.06796	126.8
[M-H]-	110.09752	117.7
[M+Na-2H]-	132.07947	127.3
[M]+	111.10425	123.5
[M]-	111.10535	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe