CID 96653

Cycloheptanecarbonitrile

Structural Information

Molecular Formula

C₈H₁₃N

SMILES

C1CCCC(CC1)C#N

InChI

InChI=1S/C8H13N/c9-7-8-5-3-1-2-4-6-8/h8H,1-6H2

InChIKey

UIZRDFICGGONJJ-UHFFFAOYSA-N

Compound name

cycloheptanecarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 468
Patents: 123.1048 Da
Monoisotopic Mass: 2.6
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]+	124.11208	128.1
[M+Na]+	146.09402	136.9
[M+NH4]+	141.13862	133.5
[M+K]+	162.06796	129.3
[M-H]-	122.09752	123.6
[M+Na-2H]-	144.07947	131.7
[M]+	123.10425	127.3
[M]-	123.10535	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe