CID 23145843

859212-75-2

Structural Information

Molecular Formula

C₉H₇BrCl₂O₂

SMILES

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

InChI

InChI=1S/C9H7BrCl2O2/c1-14-9(13)5-2-7(11)6(4-10)8(12)3-5/h2-3H,4H2,1H3

InChIKey

KQHHSNCXMBIUQF-UHFFFAOYSA-N

Compound name

methyl 4-(bromomethyl)-3,5-dichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 295.90063 Da
Monoisotopic Mass: 3.6
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]+	296.90791	146.5
[M+Na]+	318.88985	161.3
[M-H]-	294.89335	153.0
[M+NH4]+	313.93445	167.7
[M+K]+	334.86379	147.7
[M+H-H2O]+	278.89789	148.7
[M+HCOO]-	340.89883	159.1
[M+CH3COO]-	354.91448	196.1
[M+Na-2H]-	316.87530	151.8
[M]+	295.90008	170.0
[M]-	295.90118	170.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe