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

27
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

literature stripe

Patent stripe

patents stripe