CID 954261

Ethyl 4-(bromomethyl)benzoate

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

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

InChI

InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3

InChIKey

TWQLMAJROCNXEA-UHFFFAOYSA-N

Compound name

ethyl 4-(bromomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 794
Patents: 241.99425 Da
Monoisotopic Mass: 3.2
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]+	243.00153	142.9
[M+Na]+	264.98347	146.4
[M+NH4]+	260.02807	147.7
[M+K]+	280.95741	146.1
[M-H]-	240.98697	143.4
[M+Na-2H]-	262.96892	146.6
[M]+	241.99370	142.3
[M]-	241.99480	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe