CID 70310810

101654-20-0

Structural Information

Molecular Formula

C₈H₁₃BrO₂

SMILES

COC(=O)C1CCC(CC1)Br

InChI

InChI=1S/C8H13BrO2/c1-11-8(10)6-2-4-7(9)5-3-6/h6-7H,2-5H2,1H3

InChIKey

OFRSHQMUOVAUDD-UHFFFAOYSA-N

Compound name

methyl 4-bromocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 220.00989 Da
Monoisotopic Mass: 2.1
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]+	221.017166	141.8
[M+Na]+	242.999108	150.8
[M-H]-	219.002614	147.4
[M+NH4]+	238.043713	163.7
[M+K]+	258.973048	141.4
[M+H-H2O]+	203.007150	142.3
[M+HCOO]-	265.008091	159.6
[M+CH3COO]-	279.023741	184.3
[M+Na-2H]-	240.984556	146.6
[M]+	220.00934142	157.5
[M]-	220.01043858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe