CID 6479322

Chembl3274121

Structural Information

Molecular Formula
C20H25F3O3
SMILES
CCC(=O)C(CC/C=C/CCC1=CC=C(C=C1)OC(F)(F)F)C(=O)CC
InChI
InChI=1S/C20H25F3O3/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/h5-6,11-14,17H,3-4,7-10H2,1-2H3/b6-5+
InChIKey
XXNBOSLAQNKODZ-AATRIKPKSA-N
Compound name
4-[(E)-6-[4-(trifluoromethoxy)phenyl]hex-3-enyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

370.17557 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18285 188.4
[M+Na]+ 393.16479 192.8
[M-H]- 369.16829 186.7
[M+NH4]+ 388.20939 200.4
[M+K]+ 409.13873 188.6
[M+H-H2O]+ 353.17283 178.7
[M+HCOO]- 415.17377 202.8
[M+CH3COO]- 429.18942 218.5
[M+Na-2H]- 391.15024 185.5
[M]+ 370.17502 188.8
[M]- 370.17612 188.8
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