CID 140052

16269-13-9

Structural Information

Molecular Formula

C₁₂H₁₇N

SMILES

C1C2CC3CC1CC(C2)(C3)CC#N

InChI

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

InChIKey

DXQVPXCZIRQITG-UHFFFAOYSA-N

Compound name

2-(1-adamantyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 30
Patents: 175.1361 Da
Monoisotopic Mass: 3.4
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]+	176.143376	142.8
[M+Na]+	198.125318	150.4
[M-H]-	174.128824	140.2
[M+NH4]+	193.169923	167.9
[M+K]+	214.099258	139.9
[M+H-H2O]+	158.133360	132.3
[M+HCOO]-	220.134301	149.3
[M+CH3COO]-	234.149951	151.9
[M+Na-2H]-	196.110766	153.6
[M]+	175.13555142	138.0
[M]-	175.13664858	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe