CID 21955202

334477-30-4

Structural Information

Molecular Formula
C12H8F6O2
SMILES
C1CC1(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H8F6O2/c13-11(14,15)7-3-6(10(1-2-10)9(19)20)4-8(5-7)12(16,17)18/h3-5H,1-2H2,(H,19,20)
InChIKey
MAMGQKYBCOXNOO-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

298.04285 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05013 147.1
[M+Na]+ 321.03207 157.8
[M-H]- 297.03557 146.4
[M+NH4]+ 316.07667 158.9
[M+K]+ 337.00601 153.6
[M+H-H2O]+ 281.04011 137.5
[M+HCOO]- 343.04105 159.6
[M+CH3COO]- 357.05670 200.9
[M+Na-2H]- 319.01752 151.2
[M]+ 298.04230 142.0
[M]- 298.04340 142.0
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