CID 104270

1-bromo-6-methylheptane

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCBr

InChI

InChI=1S/C8H17Br/c1-8(2)6-4-3-5-7-9/h8H,3-7H2,1-2H3

InChIKey

BFYPQDKZLOZOLQ-UHFFFAOYSA-N

Compound name

1-bromo-6-methylheptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 132
Patents: 192.05136 Da
Monoisotopic Mass: 4.6
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]+	193.05864	139.9
[M+Na]+	215.04058	149.7
[M-H]-	191.04408	142.7
[M+NH4]+	210.08518	163.2
[M+K]+	231.01452	139.6
[M+H-H2O]+	175.04862	140.6
[M+HCOO]-	237.04956	159.6
[M+CH3COO]-	251.06521	184.8
[M+Na-2H]-	213.02603	145.8
[M]+	192.05081	159.5
[M]-	192.05191	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe