CID 322671

Ethyl 1-bromocyclohexanecarboxylate

Structural Information

Molecular Formula

C₉H₁₅BrO₂

SMILES

CCOC(=O)C1(CCCCC1)Br

InChI

InChI=1S/C9H15BrO2/c1-2-12-8(11)9(10)6-4-3-5-7-9/h2-7H2,1H3

InChIKey

DAJRAUFUJGNWDE-UHFFFAOYSA-N

Compound name

ethyl 1-bromocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 234.02554 Da
Monoisotopic Mass: 2.9
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]+	235.03282	145.7
[M+Na]+	257.01476	146.5
[M+NH4]+	252.05936	151.6
[M+K]+	272.98870	145.4
[M-H]-	233.01826	145.5
[M+Na-2H]-	255.00021	148.5
[M]+	234.02499	144.5
[M]-	234.02609	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe