CID 165949011

2866317-41-9

Structural Information

Molecular Formula

C₁₂H₂₁BrO₂

SMILES

CC(C)(C)OC(=O)C1CCC(CC1)CBr

InChI

InChI=1S/C12H21BrO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h9-10H,4-8H2,1-3H3

InChIKey

YINPCOVBRGROIA-UHFFFAOYSA-N

Compound name

tert-butyl 4-(bromomethyl)cyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 276.07248 Da
Monoisotopic Mass: 3.3
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]+	277.07976	160.4
[M+Na]+	299.06170	168.3
[M-H]-	275.06520	165.6
[M+NH4]+	294.10630	180.4
[M+K]+	315.03564	158.3
[M+H-H2O]+	259.06974	160.8
[M+HCOO]-	321.07068	175.5
[M+CH3COO]-	335.08633	195.3
[M+Na-2H]-	297.04715	163.8
[M]+	276.07193	177.0
[M]-	276.07303	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe