CID 60138247

Ethyl 2-bromo-3-chloro-5-methylbenzoate

Structural Information

Molecular Formula

C₁₀H₁₀BrClO₂

SMILES

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

InChI

InChI=1S/C10H10BrClO2/c1-3-14-10(13)7-4-6(2)5-8(12)9(7)11/h4-5H,3H2,1-2H3

InChIKey

AHLDEJCTKZLEQQ-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-3-chloro-5-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 275.95526 Da
Monoisotopic Mass: 3.8
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]+	276.962536	147.0
[M+Na]+	298.944478	160.8
[M-H]-	274.947984	153.9
[M+NH4]+	293.989083	168.5
[M+K]+	314.918418	148.5
[M+H-H2O]+	258.952520	148.2
[M+HCOO]-	320.953461	164.0
[M+CH3COO]-	334.969111	194.6
[M+Na-2H]-	296.929926	152.3
[M]+	275.95471142	170.1
[M]-	275.95580858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe