CID 118640023

Tfpo-cf2-2dxdfp

Structural Information

Molecular Formula
C21H17F7O3
SMILES
CCC12CCC(OC1)(OC2)C3=CC(=C(C(=C3)F)C(OC4=CC(=C(C(=C4)F)F)F)(F)F)F
InChI
InChI=1S/C21H17F7O3/c1-2-19-3-4-20(29-9-19,30-10-19)11-5-13(22)17(14(23)6-11)21(27,28)31-12-7-15(24)18(26)16(25)8-12/h5-8H,2-4,9-10H2,1H3
InChIKey
YWURQSKLXKRNPR-UHFFFAOYSA-N
Compound name
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

450.1066 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11388 207.1
[M+Na]+ 473.09582 216.6
[M-H]- 449.09932 203.5
[M+NH4]+ 468.14042 221.8
[M+K]+ 489.06976 212.4
[M+H-H2O]+ 433.10386 191.9
[M+HCOO]- 495.10480 207.2
[M+CH3COO]- 509.12045 213.0
[M+Na-2H]- 471.08127 212.1
[M]+ 450.10605 204.8
[M]- 450.10715 204.8
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