CID 112756761

3,3-difluoro-1-phenylcyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C11H10F2O2
SMILES
C1C(CC1(F)F)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C11H10F2O2/c12-11(13)6-10(7-11,9(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
InChIKey
NTWMVKXVOBZZRL-UHFFFAOYSA-N
Compound name
3,3-difluoro-1-phenylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

212.06488 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.072156 144.6
[M+Na]+ 235.054098 152.1
[M-H]- 211.057604 148.1
[M+NH4]+ 230.098703 159.9
[M+K]+ 251.028038 152.1
[M+H-H2O]+ 195.062140 134.0
[M+HCOO]- 257.063081 162.9
[M+CH3COO]- 271.078731 186.1
[M+Na-2H]- 233.039546 149.7
[M]+ 212.06433142 149.6
[M]- 212.06542858 149.6
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