CID 12754185

2,2-dimethylvaleronitrile

Structural Information

Molecular Formula

C₇H₁₃N

SMILES

CCCC(C)(C)C#N

InChI

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

InChIKey

TZJQCUDHKUWEFU-UHFFFAOYSA-N

Compound name

2,2-dimethylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4321
Patents: 111.1048 Da
Monoisotopic Mass: 2.3
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]+	112.112076	124.5
[M+Na]+	134.094018	133.6
[M-H]-	110.097524	125.8
[M+NH4]+	129.138623	145.6
[M+K]+	150.067958	133.4
[M+H-H2O]+	94.102060	114.3
[M+HCOO]-	156.103001	143.3
[M+CH3COO]-	170.118651	185.2
[M+Na-2H]-	132.079466	131.6
[M]+	111.10425142	120.8
[M]-	111.10534858	120.8

Literature stripe

literature stripe

Patent stripe

patents stripe