CID 514322

4-[6-[4-(trifluoromethoxy)phenyl]hexyl]heptane-3,5-dione

Structural Information

Molecular Formula
C20H27F3O3
SMILES
CCC(=O)C(CCCCCCC1=CC=C(C=C1)OC(F)(F)F)C(=O)CC
InChI
InChI=1S/C20H27F3O3/c1-3-18(24)17(19(25)4-2)10-8-6-5-7-9-15-11-13-16(14-12-15)26-20(21,22)23/h11-14,17H,3-10H2,1-2H3
InChIKey
DOMHUCZNVKDQJA-UHFFFAOYSA-N
Compound name
4-[6-[4-(trifluoromethoxy)phenyl]hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

372.19122 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19850 189.9
[M+Na]+ 395.18044 193.9
[M-H]- 371.18394 188.1
[M+NH4]+ 390.22504 201.8
[M+K]+ 411.15438 190.3
[M+H-H2O]+ 355.18848 180.0
[M+HCOO]- 417.18942 204.1
[M+CH3COO]- 431.20507 220.0
[M+Na-2H]- 393.16589 186.9
[M]+ 372.19067 191.1
[M]- 372.19177 191.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe