CID 123402

3-diethylamino-1-phenylpropyne

Structural Information

Molecular Formula

C₁₃H₁₇N

SMILES

CCN(CC)CC#CC1=CC=CC=C1

InChI

InChI=1S/C13H17N/c1-3-14(4-2)12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,3-4,12H2,1-2H3

InChIKey

NGTMXVYXKKHDPO-UHFFFAOYSA-N

Compound name

N,N-diethyl-3-phenylprop-2-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 187.1361 Da
Monoisotopic Mass: 2.9
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]+	188.14338	146.1
[M+Na]+	210.12532	158.1
[M+NH4]+	205.16992	151.6
[M+K]+	226.09926	147.3
[M-H]-	186.12882	141.5
[M+Na-2H]-	208.11077	150.5
[M]+	187.13555	145.7
[M]-	187.13665	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe