CID 167728744

Methyl4-(2-bromoacetyl)bicyclo[2.2.2]octane-1-carboxylate

Structural Information

Molecular Formula
C12H17BrO3
SMILES
COC(=O)C12CCC(CC1)(CC2)C(=O)CBr
InChI
InChI=1S/C12H17BrO3/c1-16-10(15)12-5-2-11(3-6-12,4-7-12)9(14)8-13/h2-8H2,1H3
InChIKey
KFQQIKHFVBLMHE-UHFFFAOYSA-N
Compound name
methyl 4-(2-bromoacetyl)bicyclo[2.2.2]octane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.0361 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04338 161.4
[M+Na]+ 311.02532 168.2
[M-H]- 287.02882 160.5
[M+NH4]+ 306.06992 187.8
[M+K]+ 326.99926 158.9
[M+H-H2O]+ 271.03336 163.0
[M+HCOO]- 333.03430 169.3
[M+CH3COO]- 347.04995 199.4
[M+Na-2H]- 309.01077 171.7
[M]+ 288.03555 181.4
[M]- 288.03665 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.