CID 3804415

Tert-butyl 2-bromobenzoate

Structural Information

Molecular Formula

C₁₁H₁₃BrO₂

SMILES

CC(C)(C)OC(=O)C1=CC=CC=C1Br

InChI

InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3

InChIKey

ZELNHJFYEDOWLF-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 261
Patents: 256.0099 Da
Monoisotopic Mass: 3.5
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]+	257.01718	146.8
[M+Na]+	278.99912	149.8
[M+NH4]+	274.04372	151.2
[M+K]+	294.97306	150.4
[M-H]-	255.00262	146.6
[M+Na-2H]-	276.98457	150.1
[M]+	256.00935	146.0
[M]-	256.01045	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe