CID 11311609

16650-63-8

Structural Information

Molecular Formula

C₁₂H₉BrO₂

SMILES

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

InChI

InChI=1S/C12H9BrO2/c1-15-12(14)11-7-9(13)6-8-4-2-3-5-10(8)11/h2-7H,1H3

InChIKey

BAIYNFZNNISXSV-UHFFFAOYSA-N

Compound name

methyl 3-bromonaphthalene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 141
Patents: 263.97858 Da
Monoisotopic Mass: 3.7
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]+	264.98586	148.7
[M+Na]+	286.96780	160.8
[M-H]-	262.97130	156.2
[M+NH4]+	282.01240	170.2
[M+K]+	302.94174	150.1
[M+H-H2O]+	246.97584	148.9
[M+HCOO]-	308.97678	169.2
[M+CH3COO]-	322.99243	193.2
[M+Na-2H]-	284.95325	156.6
[M]+	263.97803	169.1
[M]-	263.97913	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe