CID 26967602

Tert-butyl 4-bromo-1-naphthoate

Structural Information

Molecular Formula

C₁₅H₁₅BrO₂

SMILES

CC(C)(C)OC(=O)C1=CC=C(C2=CC=CC=C21)Br

InChI

InChI=1S/C15H15BrO2/c1-15(2,3)18-14(17)12-8-9-13(16)11-7-5-4-6-10(11)12/h4-9H,1-3H3

InChIKey

JCSZXGTXRLOCHN-UHFFFAOYSA-N

Compound name

tert-butyl 4-bromonaphthalene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 306.02554 Da
Monoisotopic Mass: 4.7
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]+	307.032816	163.9
[M+Na]+	329.014758	175.2
[M-H]-	305.018264	171.1
[M+NH4]+	324.059363	183.9
[M+K]+	344.988698	164.2
[M+H-H2O]+	289.022800	164.0
[M+HCOO]-	351.023741	181.9
[M+CH3COO]-	365.039391	201.4
[M+Na-2H]-	327.000206	170.8
[M]+	306.02499142	184.7
[M]-	306.02608858	184.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe