CID 96107

4-bromophenyl butanoate

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

CCCC(=O)OC1=CC=C(C=C1)Br

InChI

InChI=1S/C10H11BrO2/c1-2-3-10(12)13-9-6-4-8(11)5-7-9/h4-7H,2-3H2,1H3

InChIKey

PGUDBLNEUOQDEB-UHFFFAOYSA-N

Compound name

(4-bromophenyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 153
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]+	243.001526	144.3
[M+Na]+	264.983468	155.3
[M-H]-	240.986974	150.6
[M+NH4]+	260.028073	165.6
[M+K]+	280.957408	145.0
[M+H-H2O]+	224.991510	144.4
[M+HCOO]-	286.992451	165.6
[M+CH3COO]-	301.008101	188.9
[M+Na-2H]-	262.968916	151.0
[M]+	241.99370142	164.8
[M]-	241.99479858	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe