CID 95302

3893-23-0

Structural Information

Molecular Formula

C₁₄H₁₇N

SMILES

C1CCC(CC1)C(C#N)C2=CC=CC=C2

InChI

InChI=1S/C14H17N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-10H2

InChIKey

IZSWBXTYTALSOZ-UHFFFAOYSA-N

Compound name

2-cyclohexyl-2-phenylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 163
Patents: 199.1361 Da
Monoisotopic Mass: 4.4
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]+	200.14338	148.4
[M+Na]+	222.12532	154.9
[M-H]-	198.12882	152.8
[M+NH4]+	217.16992	165.0
[M+K]+	238.09926	149.4
[M+H-H2O]+	182.13336	135.0
[M+HCOO]-	244.13430	164.3
[M+CH3COO]-	258.14995	197.0
[M+Na-2H]-	220.11077	151.9
[M]+	199.13555	138.1
[M]-	199.13665	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe