CID 11778341

79997-05-0

Structural Information

Molecular Formula

C₁₃H₁₁BrO₂

SMILES

COC(=O)C1=CC2=CC=CC=C2C(=C1)CBr

InChI

InChI=1S/C13H11BrO2/c1-16-13(15)10-6-9-4-2-3-5-12(9)11(7-10)8-14/h2-7H,8H2,1H3

InChIKey

KCPDQWWCJNTCML-UHFFFAOYSA-N

Compound name

methyl 4-(bromomethyl)naphthalene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 277.99423 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]+	279.00151	153.5
[M+Na]+	300.98345	165.1
[M-H]-	276.98695	160.7
[M+NH4]+	296.02805	174.4
[M+K]+	316.95739	154.2
[M+H-H2O]+	260.99149	153.4
[M+HCOO]-	322.99243	173.7
[M+CH3COO]-	337.00808	196.0
[M+Na-2H]-	298.96890	160.8
[M]+	277.99368	174.2
[M]-	277.99478	174.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe