CID 3518593

Methyl 1-bromocyclohexanecarboxylate

Structural Information

Molecular Formula

C₈H₁₃BrO₂

SMILES

COC(=O)C1(CCCCC1)Br

InChI

InChI=1S/C8H13BrO2/c1-11-7(10)8(9)5-3-2-4-6-8/h2-6H2,1H3

InChIKey

RNWRVPVPLQMTAP-UHFFFAOYSA-N

Compound name

methyl 1-bromocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 220.00989 Da
Monoisotopic Mass: 2.5
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]+	221.017166	141.0
[M+Na]+	242.999108	150.0
[M-H]-	219.002614	146.6
[M+NH4]+	238.043713	164.5
[M+K]+	258.973048	140.9
[M+H-H2O]+	203.007150	142.3
[M+HCOO]-	265.008091	158.9
[M+CH3COO]-	279.023741	182.9
[M+Na-2H]-	240.984556	147.6
[M]+	220.00934142	156.9
[M]-	220.01043858	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe