CID 119031650

Methyl 1-(bromomethyl)cyclohexane-1-carboxylate

Structural Information

Molecular Formula

C₉H₁₅BrO₂

SMILES

COC(=O)C1(CCCCC1)CBr

InChI

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

InChIKey

TWFWEWQJXCQERH-UHFFFAOYSA-N

Compound name

methyl 1-(bromomethyl)cyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 234.02554 Da
Monoisotopic Mass: 2.8
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	145.6
[M+Na]+	257.01476	154.1
[M-H]-	233.01826	151.0
[M+NH4]+	252.05936	168.6
[M+K]+	272.98870	144.8
[M+H-H2O]+	217.02280	146.7
[M+HCOO]-	279.02374	163.1
[M+CH3COO]-	293.03939	185.7
[M+Na-2H]-	255.00021	151.6
[M]+	234.02499	161.8
[M]-	234.02609	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe