CID 2727679

3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C9H10F6O2
SMILES
C1C(CC(CC1C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H10F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h4-6H,1-3H2,(H,16,17)
InChIKey
VKWKCLKUDZHHIX-UHFFFAOYSA-N
Compound name
3,5-bis(trifluoromethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

264.0585 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.06578 150.5
[M+Na]+ 287.04772 157.5
[M-H]- 263.05122 144.7
[M+NH4]+ 282.09232 166.3
[M+K]+ 303.02166 154.7
[M+H-H2O]+ 247.05576 141.1
[M+HCOO]- 309.05670 159.2
[M+CH3COO]- 323.07235 192.6
[M+Na-2H]- 285.03317 150.7
[M]+ 264.05795 137.7
[M]- 264.05905 137.7
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