CID 561788

(6-bromohexyl)benzene

Structural Information

Molecular Formula

C₁₂H₁₇Br

SMILES

C1=CC=C(C=C1)CCCCCCBr

InChI

InChI=1S/C12H17Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2

InChIKey

RAOLIGFNQJMMKW-UHFFFAOYSA-N

Compound name

6-bromohexylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 280
Patents: 240.05136 Da
Monoisotopic Mass: 5.3
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]+	241.058636	149.3
[M+Na]+	263.040578	158.8
[M-H]-	239.044084	154.8
[M+NH4]+	258.085183	170.6
[M+K]+	279.014518	147.2
[M+H-H2O]+	223.048620	149.2
[M+HCOO]-	285.049561	170.3
[M+CH3COO]-	299.065211	190.7
[M+Na-2H]-	261.026026	156.7
[M]+	240.05081142	168.8
[M]-	240.05190858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe