CID 12917737

39086-05-0

Structural Information

Molecular Formula

C₉H₁₃BrO₃

SMILES

CCOC(=O)C1CCC(=O)C(C1)Br

InChI

InChI=1S/C9H13BrO3/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h6-7H,2-5H2,1H3

InChIKey

IGOWSOGBQMBHIY-UHFFFAOYSA-N

Compound name

ethyl 3-bromo-4-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 248.0048 Da
Monoisotopic Mass: 1.5
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]+	249.01208	146.1
[M+Na]+	270.99402	155.7
[M-H]-	246.99752	151.8
[M+NH4]+	266.03862	167.0
[M+K]+	286.96796	146.0
[M+H-H2O]+	231.00206	146.4
[M+HCOO]-	293.00300	164.0
[M+CH3COO]-	307.01865	189.3
[M+Na-2H]-	268.97947	149.9
[M]+	248.00425	163.3
[M]-	248.00535	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe