CID 54001756

Methyl 7-bromo-6-oxoheptanoate

Structural Information

Molecular Formula

C₈H₁₃BrO₃

SMILES

COC(=O)CCCCC(=O)CBr

InChI

InChI=1S/C8H13BrO3/c1-12-8(11)5-3-2-4-7(10)6-9/h2-6H2,1H3

InChIKey

KMCQRXUXYRUGKQ-UHFFFAOYSA-N

Compound name

methyl 7-bromo-6-oxoheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 236.0048 Da
Monoisotopic Mass: 1.3
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]+	237.01208	144.8
[M+Na]+	258.99402	154.7
[M-H]-	234.99752	147.5
[M+NH4]+	254.03862	166.0
[M+K]+	274.96796	145.1
[M+H-H2O]+	219.00206	144.9
[M+HCOO]-	281.00300	164.5
[M+CH3COO]-	295.01865	188.5
[M+Na-2H]-	256.97947	149.4
[M]+	236.00425	166.5
[M]-	236.00535	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe