CID 322671

Ethyl 1-bromocyclohexane-1-carboxylate

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]+	235.032816	145.6
[M+Na]+	257.014758	154.1
[M-H]-	233.018264	151.0
[M+NH4]+	252.059363	168.6
[M+K]+	272.988698	144.8
[M+H-H2O]+	217.022800	146.7
[M+HCOO]-	279.023741	163.1
[M+CH3COO]-	293.039391	185.7
[M+Na-2H]-	255.000206	151.6
[M]+	234.02499142	161.8
[M]-	234.02608858	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe