CID 13809817

136604-90-5

Structural Information

Molecular Formula

SMILES

CC(C)CCC(=O)CBr

InChI

InChI=1S/C7H13BrO/c1-6(2)3-4-7(9)5-8/h6H,3-5H2,1-2H3

InChIKey

LAIOKBCBCQXLNI-UHFFFAOYSA-N

Compound name

1-bromo-5-methylhexan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 192.01498 Da
Monoisotopic Mass: 2.4
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]+	193.02226	134.6
[M+Na]+	215.00420	135.8
[M+NH4]+	210.04880	139.0
[M+K]+	230.97814	136.6
[M-H]-	191.00770	132.9
[M+Na-2H]-	212.98965	135.4
[M]+	192.01443	132.9
[M]-	192.01553	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe