CID 76571

1-naphthyl butyrate

Structural Information

Molecular Formula

C₁₄H₁₄O₂

SMILES

CCCC(=O)OC1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C14H14O2/c1-2-6-14(15)16-13-10-5-8-11-7-3-4-9-12(11)13/h3-5,7-10H,2,6H2,1H3

InChIKey

XIVJNRXPRQKFRZ-UHFFFAOYSA-N

Compound name

naphthalen-1-yl butanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 26
References: 441
Patents: 214.09938 Da
Monoisotopic Mass: 3.6
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]+	215.106656	146.6
[M+Na]+	237.088598	154.3
[M-H]-	213.092104	151.1
[M+NH4]+	232.133203	166.4
[M+K]+	253.062538	151.4
[M+H-H2O]+	197.096640	140.2
[M+HCOO]-	259.097581	169.1
[M+CH3COO]-	273.113231	188.3
[M+Na-2H]-	235.074046	153.5
[M]+	214.09883142	148.9
[M]-	214.09992858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe