CID 66844903

503070-57-3

Structural Information

Molecular Formula

C₁₅H₂₁BrCl₂O₂

SMILES

C1=CC(=C(C(=C1)Cl)COCCOCCCCCCBr)Cl

InChI

InChI=1S/C15H21BrCl2O2/c16-8-3-1-2-4-9-19-10-11-20-12-13-14(17)6-5-7-15(13)18/h5-7H,1-4,8-12H2

InChIKey

AKLUHFHHUBIDQA-UHFFFAOYSA-N

Compound name

2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 382.0102 Da
Monoisotopic Mass: 4.9
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]+	383.01748	176.3
[M+Na]+	404.99942	187.7
[M-H]-	381.00292	181.1
[M+NH4]+	400.04402	193.9
[M+K]+	420.97336	172.8
[M+H-H2O]+	365.00746	176.7
[M+HCOO]-	427.00840	187.5
[M+CH3COO]-	441.02405	212.0
[M+Na-2H]-	402.98487	179.9
[M]+	382.00965	202.6
[M]-	382.01075	202.6

Literature stripe

literature stripe

Patent stripe

patents stripe