CID 137949875

3-(2,2,3,3-tetrafluorocyclobutyl)benzoic acid

Structural Information

Molecular Formula
C11H8F4O2
SMILES
C1C(C(C1(F)F)(F)F)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C11H8F4O2/c12-10(13)5-8(11(10,14)15)6-2-1-3-7(4-6)9(16)17/h1-4,8H,5H2,(H,16,17)
InChIKey
ASHSPSMOWNUZAQ-UHFFFAOYSA-N
Compound name
3-(2,2,3,3-tetrafluorocyclobutyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.04604 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05332 150.1
[M+Na]+ 271.03526 159.5
[M-H]- 247.03876 151.5
[M+NH4]+ 266.07986 164.4
[M+K]+ 287.00920 158.6
[M+H-H2O]+ 231.04330 138.1
[M+HCOO]- 293.04424 166.1
[M+CH3COO]- 307.05989 193.8
[M+Na-2H]- 269.02071 152.7
[M]+ 248.04549 153.4
[M]- 248.04659 153.4
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.