CID 516779

Octahydro-1,6-methano-naphthalene-1-carbonitrile

Structural Information

Molecular Formula

C₁₂H₁₇N

SMILES

C1CC2CC3CCC2C(C1)(C3)C#N

InChI

InChI=1S/C12H17N/c13-8-12-5-1-2-10-6-9(7-12)3-4-11(10)12/h9-11H,1-7H2

InChIKey

NWTMITAOVIRCDG-UHFFFAOYSA-N

Compound name

tricyclo[5.3.1.03,8]undecane-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 175.1361 Da
Monoisotopic Mass: 3.3
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]+	176.143376	139.2
[M+Na]+	198.125318	147.1
[M-H]-	174.128824	138.8
[M+NH4]+	193.169923	163.6
[M+K]+	214.099258	137.3
[M+H-H2O]+	158.133360	128.3
[M+HCOO]-	220.134301	147.2
[M+CH3COO]-	234.149951	149.0
[M+Na-2H]-	196.110766	149.0
[M]+	175.13555142	131.8
[M]-	175.13664858	131.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.