CID 19021186

3chcaatfmep

Structural Information

Molecular Formula
C17H21F3O2
SMILES
CCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C17H21F3O2/c1-2-3-12-4-6-13(7-5-12)16(21)22-15-10-8-14(9-11-15)17(18,19)20/h8-13H,2-7H2,1H3
InChIKey
JWIMCWBUYPDLGY-UHFFFAOYSA-N
Compound name
[4-(trifluoromethyl)phenyl] 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

314.14935 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15663 172.7
[M+Na]+ 337.13857 177.4
[M-H]- 313.14207 174.2
[M+NH4]+ 332.18317 186.9
[M+K]+ 353.11251 173.6
[M+H-H2O]+ 297.14661 162.7
[M+HCOO]- 359.14755 186.5
[M+CH3COO]- 373.16320 205.6
[M+Na-2H]- 335.12402 172.4
[M]+ 314.14880 166.7
[M]- 314.14990 166.7
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