CID 83330

2-propylvaleronitrile

Structural Information

Molecular Formula

C₈H₁₅N

SMILES

CCCC(CCC)C#N

InChI

InChI=1S/C8H15N/c1-3-5-8(7-9)6-4-2/h8H,3-6H2,1-2H3

InChIKey

YCBOPMITSGZJDX-UHFFFAOYSA-N

Compound name

2-propylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 186
Patents: 125.12045 Da
Monoisotopic Mass: 2.8
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]+	126.12773	126.6
[M+Na]+	148.10967	134.8
[M-H]-	124.11317	127.4
[M+NH4]+	143.15427	147.0
[M+K]+	164.08361	134.2
[M+H-H2O]+	108.11771	115.7
[M+HCOO]-	170.11865	145.7
[M+CH3COO]-	184.13430	188.3
[M+Na-2H]-	146.09512	131.8
[M]+	125.11990	123.1
[M]-	125.12100	123.1

Literature stripe

literature stripe

Patent stripe

patents stripe