CID 14591193

Tert-butyl 3-(bromomethyl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₅BrO₂

SMILES

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

InChI

InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3

InChIKey

FWVVBSNKXPFYMT-UHFFFAOYSA-N

Compound name

tert-butyl 3-(bromomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 270.02554 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]+	271.03282	151.3
[M+Na]+	293.01476	154.1
[M+NH4]+	288.05936	155.6
[M+K]+	308.98870	154.5
[M-H]-	269.01826	151.1
[M+Na-2H]-	291.00021	154.4
[M]+	270.02499	150.5
[M]-	270.02609	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe