CID 12440350

68224-01-1

Structural Information

Molecular Formula

C₉H₈BrClO₂

SMILES

C1C(O1)COC2=C(C=C(C=C2)Cl)Br

InChI

InChI=1S/C9H8BrClO2/c10-8-3-6(11)1-2-9(8)13-5-7-4-12-7/h1-3,7H,4-5H2

InChIKey

UYDDEAYCMGCKPO-UHFFFAOYSA-N

Compound name

2-[(2-bromo-4-chlorophenoxy)methyl]oxirane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 261.9396 Da
Monoisotopic Mass: 2.9
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]+	262.946876	144.0
[M+Na]+	284.928818	158.7
[M-H]-	260.932324	154.8
[M+NH4]+	279.973423	160.0
[M+K]+	300.902758	147.7
[M+H-H2O]+	244.936860	144.0
[M+HCOO]-	306.937801	161.6
[M+CH3COO]-	320.953451	192.8
[M+Na-2H]-	282.914266	152.6
[M]+	261.93905142	168.3
[M]-	261.94014858	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe