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

4
Patents

212.06488 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07216 144.6
[M+Na]+ 235.05410 152.1
[M-H]- 211.05760 148.1
[M+NH4]+ 230.09870 159.9
[M+K]+ 251.02804 152.1
[M+H-H2O]+ 195.06214 134.0
[M+HCOO]- 257.06308 162.9
[M+CH3COO]- 271.07873 186.1
[M+Na-2H]- 233.03955 149.7
[M]+ 212.06433 149.6
[M]- 212.06543 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