CID 227398

Cycloheptaneacetonitrile

Structural Information

Molecular Formula

C₉H₁₅N

SMILES

C1CCCC(CC1)CC#N

InChI

InChI=1S/C9H15N/c10-8-7-9-5-3-1-2-4-6-9/h9H,1-7H2

InChIKey

KJMMTXAYZTXUQO-UHFFFAOYSA-N

Compound name

2-cycloheptylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 137.12045 Da
Monoisotopic Mass: 3.2
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]+	138.12773	131.9
[M+Na]+	160.10967	140.6
[M+NH4]+	155.15427	137.3
[M+K]+	176.08361	132.8
[M-H]-	136.11317	127.4
[M+Na-2H]-	158.09512	135.3
[M]+	137.11990	131.1
[M]-	137.12100	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe