CID 75525660

2-{[1-(trifluoromethyl)cyclohexyl]oxy}acetic acid

Structural Information

Molecular Formula
C9H13F3O3
SMILES
C1CCC(CC1)(C(F)(F)F)OCC(=O)O
InChI
InChI=1S/C9H13F3O3/c10-9(11,12)8(15-6-7(13)14)4-2-1-3-5-8/h1-6H2,(H,13,14)
InChIKey
MDGHIKUJJNJWBI-UHFFFAOYSA-N
Compound name
2-[1-(trifluoromethyl)cyclohexyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08168 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08896 146.5
[M+Na]+ 249.07090 151.9
[M-H]- 225.07440 144.0
[M+NH4]+ 244.11550 165.4
[M+K]+ 265.04484 150.5
[M+H-H2O]+ 209.07894 139.6
[M+HCOO]- 271.07988 160.2
[M+CH3COO]- 285.09553 183.3
[M+Na-2H]- 247.05635 150.2
[M]+ 226.08113 139.4
[M]- 226.08223 139.4
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.