CID 234283

1,2-dibromooctane

Structural Information

Molecular Formula

C₈H₁₆Br₂

SMILES

CCCCCCC(CBr)Br

InChI

InChI=1S/C8H16Br2/c1-2-3-4-5-6-8(10)7-9/h8H,2-7H2,1H3

InChIKey

BJJLJKYBNCPTQS-UHFFFAOYSA-N

Compound name

1,2-dibromooctane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 51
Patents: 269.96188 Da
Monoisotopic Mass: 4.7
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]+	270.969156	143.4
[M+Na]+	292.951098	152.9
[M-H]-	268.954604	147.1
[M+NH4]+	287.995703	163.5
[M+K]+	308.925038	137.3
[M+H-H2O]+	252.959140	151.2
[M+HCOO]-	314.960081	158.0
[M+CH3COO]-	328.975731	202.2
[M+Na-2H]-	290.936546	149.1
[M]+	269.96133142	177.9
[M]-	269.96242858	177.9

Literature stripe

literature stripe

Patent stripe

patents stripe