CID 142854

51554-93-9

Structural Information

Molecular Formula

C₁₄H₂₁Br

SMILES

CCCCCCCCC1=CC=C(C=C1)Br

InChI

InChI=1S/C14H21Br/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-8H2,1H3

InChIKey

OOZQSVXPBCINJF-UHFFFAOYSA-N

Compound name

1-bromo-4-octylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 442
Patents: 268.08267 Da
Monoisotopic Mass: 6.4
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	157.9
[M+Na]+	291.07189	167.4
[M-H]-	267.07539	163.4
[M+NH4]+	286.11649	178.4
[M+K]+	307.04583	155.3
[M+H-H2O]+	251.07993	157.5
[M+HCOO]-	313.08087	178.3
[M+CH3COO]-	327.09652	197.3
[M+Na-2H]-	289.05734	163.6
[M]+	268.08212	178.4
[M]-	268.08322	178.4

Literature stripe

literature stripe

Patent stripe

patents stripe