CID 57065284

1-(4-bromobutyl)-4-bromobenzene

Structural Information

Molecular Formula

C₁₀H₁₂Br₂

SMILES

C1=CC(=CC=C1CCCCBr)Br

InChI

InChI=1S/C10H12Br2/c11-8-2-1-3-9-4-6-10(12)7-5-9/h4-7H,1-3,8H2

InChIKey

YWTSERISEGNNBO-UHFFFAOYSA-N

Compound name

1-bromo-4-(4-bromobutyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 289.93057 Da
Monoisotopic Mass: 4.3
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]+	290.93785	142.6
[M+Na]+	312.91979	153.0
[M-H]-	288.92329	149.2
[M+NH4]+	307.96439	162.3
[M+K]+	328.89373	137.4
[M+H-H2O]+	272.92783	150.9
[M+HCOO]-	334.92877	159.0
[M+CH3COO]-	348.94442	203.2
[M+Na-2H]-	310.90524	150.1
[M]+	289.93002	177.0
[M]-	289.93112	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe