CID 10978350

30236-02-3

Structural Information

Molecular Formula

C₁₂H₉BrO₂

SMILES

C1=CC=C2C(=C1)C(=CC=C2C(=O)O)CBr

InChI

InChI=1S/C12H9BrO2/c13-7-8-5-6-11(12(14)15)10-4-2-1-3-9(8)10/h1-6H,7H2,(H,14,15)

InChIKey

FPUUDRJMMXKEMP-UHFFFAOYSA-N

Compound name

4-(bromomethyl)naphthalene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 263.97858 Da
Monoisotopic Mass: 3.3
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	149.4
[M+Na]+	286.96780	160.9
[M-H]-	262.97130	155.4
[M+NH4]+	282.01240	170.1
[M+K]+	302.94174	149.2
[M+H-H2O]+	246.97584	149.7
[M+HCOO]-	308.97678	168.4
[M+CH3COO]-	322.99243	191.5
[M+Na-2H]-	284.95325	156.8
[M]+	263.97803	168.1
[M]-	263.97913	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe