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]+ 290.982676 148.7
[M+Na]+ 312.964618 159.7
[M-H]- 288.968124 154.8
[M+NH4]+ 308.009223 165.0
[M+K]+ 328.938558 151.2
[M+H-H2O]+ 272.972660 144.8
[M+HCOO]- 334.973601 164.9
[M+CH3COO]- 348.989251 196.5
[M+Na-2H]- 310.950066 154.6
[M]+ 289.97485142 172.0
[M]- 289.97594858 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