CID 15176850

3chcaatfp

Structural Information

Molecular Formula
C16H19F3O2
SMILES
CCCC1CCC(CC1)C(=O)OC2=CC(=C(C(=C2)F)F)F
InChI
InChI=1S/C16H19F3O2/c1-2-3-10-4-6-11(7-5-10)16(20)21-12-8-13(17)15(19)14(18)9-12/h8-11H,2-7H2,1H3
InChIKey
DPCKTENUGRCAJT-UHFFFAOYSA-N
Compound name
(3,4,5-trifluorophenyl) 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

300.13373 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14101 167.5
[M+Na]+ 323.12295 174.0
[M-H]- 299.12645 169.7
[M+NH4]+ 318.16755 182.8
[M+K]+ 339.09689 170.0
[M+H-H2O]+ 283.13099 157.5
[M+HCOO]- 345.13193 183.2
[M+CH3COO]- 359.14758 205.3
[M+Na-2H]- 321.10840 165.5
[M]+ 300.13318 162.6
[M]- 300.13428 162.6
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