CID 83118

2-naphthyl propionate

Structural Information

Molecular Formula

C₁₃H₁₂O₂

SMILES

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

InChI

InChI=1S/C13H12O2/c1-2-13(14)15-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3

InChIKey

KVMXEPJRCAPKJL-UHFFFAOYSA-N

Compound name

naphthalen-2-yl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 73
Patents: 200.08372 Da
Monoisotopic Mass: 3.2
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]+	201.090996	141.8
[M+Na]+	223.072938	149.9
[M-H]-	199.076444	146.5
[M+NH4]+	218.117543	162.2
[M+K]+	239.046878	147.3
[M+H-H2O]+	183.080980	135.6
[M+HCOO]-	245.081921	164.7
[M+CH3COO]-	259.097571	185.3
[M+Na-2H]-	221.058386	149.3
[M]+	200.08317142	143.8
[M]-	200.08426858	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe