CID 79283

2,2-dipropylvaleronitrile

Structural Information

Molecular Formula

C₁₁H₂₁N

SMILES

CCCC(CCC)(CCC)C#N

InChI

InChI=1S/C11H21N/c1-4-7-11(10-12,8-5-2)9-6-3/h4-9H2,1-3H3

InChIKey

AWAHTDIOUIVENZ-UHFFFAOYSA-N

Compound name

2,2-dipropylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 167.1674 Da
Monoisotopic Mass: 4.1
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]+	168.174676	140.6
[M+Na]+	190.156618	148.2
[M-H]-	166.160124	141.2
[M+NH4]+	185.201223	159.6
[M+K]+	206.130558	147.0
[M+H-H2O]+	150.164660	129.6
[M+HCOO]-	212.165601	158.2
[M+CH3COO]-	226.181251	196.1
[M+Na-2H]-	188.142066	145.7
[M]+	167.16685142	138.2
[M]-	167.16794858	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe