CID 53350327

1261859-54-4

Structural Information

Molecular Formula

C₈H₅BrCl₂O

SMILES

C1=CC(=C(C=C1C(=O)CCl)Cl)Br

InChI

InChI=1S/C8H5BrCl2O/c9-6-2-1-5(3-7(6)11)8(12)4-10/h1-3H,4H2

InChIKey

JSEZPHOQDWBSTO-UHFFFAOYSA-N

Compound name

1-(4-bromo-3-chlorophenyl)-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 265.89008 Da
Monoisotopic Mass: 3.5
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]+	266.89736	140.2
[M+Na]+	288.87930	154.6
[M-H]-	264.88280	146.4
[M+NH4]+	283.92390	162.2
[M+K]+	304.85324	140.7
[M+H-H2O]+	248.88734	142.6
[M+HCOO]-	310.88828	152.9
[M+CH3COO]-	324.90393	191.1
[M+Na-2H]-	286.86475	146.6
[M]+	265.88953	161.7
[M]-	265.89063	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe