CID 117533739

4-(2-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula
C15H17BrO2
SMILES
C1CC2(CCC1(CC2)C3=CC=CC=C3Br)C(=O)O
InChI
InChI=1S/C15H17BrO2/c16-12-4-2-1-3-11(12)14-5-8-15(9-6-14,10-7-14)13(17)18/h1-4H,5-10H2,(H,17,18)
InChIKey
YBVVIIPYGSGNPI-UHFFFAOYSA-N
Compound name
4-(2-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0412 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04848 166.4
[M+Na]+ 331.03042 173.5
[M-H]- 307.03392 167.6
[M+NH4]+ 326.07502 191.4
[M+K]+ 347.00436 162.6
[M+H-H2O]+ 291.03846 166.7
[M+HCOO]- 353.03940 174.1
[M+CH3COO]- 367.05505 177.1
[M+Na-2H]- 329.01587 177.0
[M]+ 308.04065 183.8
[M]- 308.04175 183.8
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.