CID 130064463

1427377-54-5

Structural Information

Molecular Formula

C₉H₈BrClO₃

SMILES

COC1=C(C=CC(=C1Cl)Br)C(=O)OC

InChI

InChI=1S/C9H8BrClO3/c1-13-8-5(9(12)14-2)3-4-6(10)7(8)11/h3-4H,1-2H3

InChIKey

INQFRQVYHFAPDJ-UHFFFAOYSA-N

Compound name

methyl 4-bromo-3-chloro-2-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 277.93454 Da
Monoisotopic Mass: 3.1
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]+	278.941816	144.7
[M+Na]+	300.923758	158.7
[M-H]-	276.927264	151.8
[M+NH4]+	295.968363	166.0
[M+K]+	316.897698	147.2
[M+H-H2O]+	260.931800	145.9
[M+HCOO]-	322.932741	162.2
[M+CH3COO]-	336.948391	193.7
[M+Na-2H]-	298.909206	150.6
[M]+	277.93399142	168.8
[M]-	277.93508858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe