CID 50849686

117738-81-5

Structural Information

Molecular Formula

C₈H₅BrCl₂O₂

SMILES

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

InChI

InChI=1S/C8H5BrCl2O2/c1-13-8(12)4-2-5(10)7(9)6(11)3-4/h2-3H,1H3

InChIKey

OLCZJLAQCXIXNW-UHFFFAOYSA-N

Compound name

methyl 4-bromo-3,5-dichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 281.885 Da
Monoisotopic Mass: 3.7
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]+	282.89228	141.8
[M+Na]+	304.87422	157.0
[M-H]-	280.87772	148.4
[M+NH4]+	299.91882	163.5
[M+K]+	320.84816	143.7
[M+H-H2O]+	264.88226	144.2
[M+HCOO]-	326.88320	154.7
[M+CH3COO]-	340.89885	193.4
[M+Na-2H]-	302.85967	147.7
[M]+	281.88445	164.9
[M]-	281.88555	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe