CID 54578784

1331786-28-7

Structural Information

Molecular Formula

C₈H₆BrCl₂F

SMILES

CC(C1=C(C=CC(=C1Cl)F)Cl)Br

InChI

InChI=1S/C8H6BrCl2F/c1-4(9)7-5(10)2-3-6(12)8(7)11/h2-4H,1H3

InChIKey

DBEOITYJIRUOBF-UHFFFAOYSA-N

Compound name

2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 269.9014 Da
Monoisotopic Mass: 4.2
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]+	270.90868	141.3
[M+Na]+	292.89062	156.3
[M-H]-	268.89412	146.5
[M+NH4]+	287.93522	163.4
[M+K]+	308.86456	142.1
[M+H-H2O]+	252.89866	143.0
[M+HCOO]-	314.89960	152.6
[M+CH3COO]-	328.91525	193.6
[M+Na-2H]-	290.87607	146.4
[M]+	269.90085	161.4
[M]-	269.90195	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe