CID 122200603

1113001-87-8

Structural Information

Molecular Formula

C₈H₁₁BrO₂

SMILES

COC(=O)C12CC(C1)(C2)CBr

InChI

InChI=1S/C8H11BrO2/c1-11-6(10)8-2-7(3-8,4-8)5-9/h2-5H2,1H3

InChIKey

LYSOWTSCQASPAG-UHFFFAOYSA-N

Compound name

methyl 3-(bromomethyl)bicyclo[1.1.1]pentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 217.99425 Da
Monoisotopic Mass: 1.4
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]+	219.00153	137.8
[M+Na]+	240.98347	144.7
[M-H]-	216.98697	143.3
[M+NH4]+	236.02807	146.4
[M+K]+	256.95741	144.0
[M+H-H2O]+	200.99151	131.2
[M+HCOO]-	262.99245	149.9
[M+CH3COO]-	277.00810	211.2
[M+Na-2H]-	238.96892	146.6
[M]+	217.99370	175.8
[M]-	217.99480	175.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe