CID 66818398

2352848-63-4

Structural Information

Molecular Formula
C9H13F3O2
SMILES
C1CC(CCC1CC(F)(F)F)C(=O)O
InChI
InChI=1S/C9H13F3O2/c10-9(11,12)5-6-1-3-7(4-2-6)8(13)14/h6-7H,1-5H2,(H,13,14)
InChIKey
IZZSKYUNXJVTMU-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

210.08676 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09404 143.0
[M+Na]+ 233.07598 148.4
[M-H]- 209.07948 140.5
[M+NH4]+ 228.12058 160.9
[M+K]+ 249.04992 146.3
[M+H-H2O]+ 193.08402 135.6
[M+HCOO]- 255.08496 156.5
[M+CH3COO]- 269.10061 182.9
[M+Na-2H]- 231.06143 144.7
[M]+ 210.08621 134.4
[M]- 210.08731 134.4
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

patents stripe