CID 145913259

3-(4-bromophenyl)-2,2-difluorobicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C12H9BrF2O2
SMILES
C1C2(CC1(C2(F)F)C(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C12H9BrF2O2/c13-8-3-1-7(2-4-8)10-5-11(6-10,9(16)17)12(10,14)15/h1-4H,5-6H2,(H,16,17)
InChIKey
KWRNYZVMTCHOJL-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2,2-difluorobicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.9754 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.98268 161.0
[M+Na]+ 324.96462 169.3
[M-H]- 300.96812 166.3
[M+NH4]+ 320.00922 168.1
[M+K]+ 340.93856 166.6
[M+H-H2O]+ 284.97266 153.1
[M+HCOO]- 346.97360 170.5
[M+CH3COO]- 360.98925 220.0
[M+Na-2H]- 322.95007 167.5
[M]+ 301.97485 196.3
[M]- 301.97595 196.3
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.