CID 21439187

Schembl1306449

Structural Information

Molecular Formula

C₁₄H₁₂

SMILES

C#CCCC1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C14H12/c1-2-3-7-12-9-6-10-13-8-4-5-11-14(12)13/h1,4-6,8-11H,3,7H2

InChIKey

KJLRXNNBNUIGJD-UHFFFAOYSA-N

Compound name

1-but-3-ynylnaphthalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 180.0939 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]+	181.101176	142.3
[M+Na]+	203.083118	153.4
[M-H]-	179.086624	145.0
[M+NH4]+	198.127723	161.3
[M+K]+	219.057058	146.0
[M+H-H2O]+	163.091160	130.6
[M+HCOO]-	225.092101	159.6
[M+CH3COO]-	239.107751	154.1
[M+Na-2H]-	201.068566	149.0
[M]+	180.09335142	137.1
[M]-	180.09444858	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe