CID 60642684

Propan-2-yl 5-bromo-2-chlorobenzoate

Structural Information

Molecular Formula

C₁₀H₁₀BrClO₂

SMILES

CC(C)OC(=O)C1=C(C=CC(=C1)Br)Cl

InChI

InChI=1S/C10H10BrClO2/c1-6(2)14-10(13)8-5-7(11)3-4-9(8)12/h3-6H,1-2H3

InChIKey

OXZSNWNGQKNMPK-UHFFFAOYSA-N

Compound name

propan-2-yl 5-bromo-2-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.95526 Da
Monoisotopic Mass: 4.0
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]+	276.962536	147.9
[M+Na]+	298.944478	160.6
[M-H]-	274.947984	154.6
[M+NH4]+	293.989083	169.1
[M+K]+	314.918418	148.6
[M+H-H2O]+	258.952520	149.1
[M+HCOO]-	320.953461	164.0
[M+CH3COO]-	334.969111	194.3
[M+Na-2H]-	296.929926	152.6
[M]+	275.95471142	170.1
[M]-	275.95580858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.