CID 4318385

4-bromobicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula
C9H13BrO2
SMILES
C1CC2(CCC1(CC2)C(=O)O)Br
InChI
InChI=1S/C9H13BrO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6H2,(H,11,12)
InChIKey
YGDOVZNMGWJAGR-UHFFFAOYSA-N
Compound name
4-bromobicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

232.00989 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01717 147.3
[M+Na]+ 254.99911 155.2
[M-H]- 231.00261 145.9
[M+NH4]+ 250.04371 175.4
[M+K]+ 270.97305 145.2
[M+H-H2O]+ 215.00715 149.6
[M+HCOO]- 277.00809 155.6
[M+CH3COO]- 291.02374 159.3
[M+Na-2H]- 252.98456 159.6
[M]+ 232.00934 164.9
[M]- 232.01044 164.9
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.