CID 298874

Benzyl 2-bromopropanoate

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

CC(C(=O)OCC1=CC=CC=C1)Br

InChI

InChI=1S/C10H11BrO2/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3

InChIKey

IZZIPPQWYVRGRS-UHFFFAOYSA-N

Compound name

benzyl 2-bromopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 172
Patents: 241.99425 Da
Monoisotopic Mass: 2.8
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	142.2
[M+Na]+	264.98347	145.0
[M+NH4]+	260.02807	146.8
[M+K]+	280.95741	145.4
[M-H]-	240.98697	142.4
[M+Na-2H]-	262.96892	145.8
[M]+	241.99370	141.4
[M]-	241.99480	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe