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: 497
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	121.2
[M+Na]+	146.09402	126.8
[M-H]-	122.09752	125.0
[M+NH4]+	141.13862	139.8
[M+K]+	162.06796	128.1
[M+H-H2O]+	106.10206	110.7
[M+HCOO]-	168.10300	138.1
[M+CH3COO]-	182.11865	186.1
[M+Na-2H]-	144.07947	126.9
[M]+	123.10425	109.9
[M]-	123.10535	109.9

Literature stripe

literature stripe

Patent stripe

patents stripe