CID 120056

Methyl 1-naphthoate

Structural Information

Molecular Formula

C₁₂H₁₀O₂

SMILES

COC(=O)C1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C12H10O2/c1-14-12(13)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3

InChIKey

HMRROBKAACRWBP-UHFFFAOYSA-N

Compound name

methyl naphthalene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1365
Patents: 186.06808 Da
Monoisotopic Mass: 3.4
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]+	187.07536	137.0
[M+Na]+	209.05730	145.6
[M-H]-	185.06080	141.9
[M+NH4]+	204.10190	158.0
[M+K]+	225.03124	143.2
[M+H-H2O]+	169.06534	131.0
[M+HCOO]-	231.06628	160.2
[M+CH3COO]-	245.08193	182.3
[M+Na-2H]-	207.04275	145.1
[M]+	186.06753	138.6
[M]-	186.06863	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe