CID 563758

(8-bromooctyl)benzene

Structural Information

Molecular Formula

C₁₄H₂₁Br

SMILES

C1=CC=C(C=C1)CCCCCCCCBr

InChI

InChI=1S/C14H21Br/c15-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,1-4,6,9-10,13H2

InChIKey

XGBMCFCZEKCCDJ-UHFFFAOYSA-N

Compound name

8-bromooctylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 268.08267 Da
Monoisotopic Mass: 6.5
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]+	269.08995	158.5
[M+Na]+	291.07189	167.2
[M-H]-	267.07539	163.6
[M+NH4]+	286.11649	178.7
[M+K]+	307.04583	155.1
[M+H-H2O]+	251.07993	158.0
[M+HCOO]-	313.08087	178.9
[M+CH3COO]-	327.09652	196.3
[M+Na-2H]-	289.05734	164.9
[M]+	268.08212	178.7
[M]-	268.08322	178.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe