CID 105526315

1-(4-bromophenyl)-3,3-difluorocyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C11H9BrF2O2
SMILES
C1C(CC1(F)F)(C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C11H9BrF2O2/c12-8-3-1-7(2-4-8)10(9(15)16)5-11(13,14)6-10/h1-4H,5-6H2,(H,15,16)
InChIKey
NGHOGWAWKIIWFJ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3,3-difluorocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

289.9754 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.98268 148.7
[M+Na]+ 312.96462 159.7
[M-H]- 288.96812 154.8
[M+NH4]+ 308.00922 165.0
[M+K]+ 328.93856 151.2
[M+H-H2O]+ 272.97266 144.8
[M+HCOO]- 334.97360 164.9
[M+CH3COO]- 348.98925 196.5
[M+Na-2H]- 310.95007 154.6
[M]+ 289.97485 172.0
[M]- 289.97595 172.0
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

patents stripe