CID 165668115

En300-643431

Structural Information

Molecular Formula
C12H12F2O2
SMILES
CCC1=CC=C(C=C1)C2(CC2(F)F)C(=O)O
InChI
InChI=1S/C12H12F2O2/c1-2-8-3-5-9(6-4-8)11(10(15)16)7-12(11,13)14/h3-6H,2,7H2,1H3,(H,15,16)
InChIKey
IEAXOXBUJUYVFJ-UHFFFAOYSA-N
Compound name
1-(4-ethylphenyl)-2,2-difluorocyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08054 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08782 141.9
[M+Na]+ 249.06976 152.7
[M-H]- 225.07326 146.5
[M+NH4]+ 244.11436 158.6
[M+K]+ 265.04370 150.2
[M+H-H2O]+ 209.07780 136.0
[M+HCOO]- 271.07874 161.4
[M+CH3COO]- 285.09439 190.3
[M+Na-2H]- 247.05521 147.3
[M]+ 226.07999 143.3
[M]- 226.08109 143.3
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.