CID 347991

2-naphthyl butyrate

Structural Information

Molecular Formula

C₁₄H₁₄O₂

SMILES

CCCC(=O)OC1=CC2=CC=CC=C2C=C1

InChI

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

InChIKey

KCWQXDQUKLJUEU-UHFFFAOYSA-N

Compound name

naphthalen-2-yl butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 165
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]+	215.10666	146.6
[M+Na]+	237.08860	154.3
[M-H]-	213.09210	151.1
[M+NH4]+	232.13320	166.4
[M+K]+	253.06254	151.4
[M+H-H2O]+	197.09664	140.2
[M+HCOO]-	259.09758	169.1
[M+CH3COO]-	273.11323	188.3
[M+Na-2H]-	235.07405	153.5
[M]+	214.09883	148.9
[M]-	214.09993	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe