CID 53889448

128882-52-0

Structural Information

Molecular Formula

C₁₀H₁₅BrO₃

SMILES

COC(=O)C1CCC(CC1)C(=O)CBr

InChI

InChI=1S/C10H15BrO3/c1-14-10(13)8-4-2-7(3-5-8)9(12)6-11/h7-8H,2-6H2,1H3

InChIKey

HPLLMVBZQYAUMV-UHFFFAOYSA-N

Compound name

methyl 4-(2-bromoacetyl)cyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 262.02045 Da
Monoisotopic Mass: 1.8
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]+	263.02773	152.0
[M+Na]+	285.00967	160.1
[M-H]-	261.01317	157.3
[M+NH4]+	280.05427	172.0
[M+K]+	300.98361	150.6
[M+H-H2O]+	245.01771	152.0
[M+HCOO]-	307.01865	168.6
[M+CH3COO]-	321.03430	191.9
[M+Na-2H]-	282.99512	154.7
[M]+	262.01990	168.6
[M]-	262.02100	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe