CID 90352076

Tfpo-cf2-4dfb

Structural Information

Molecular Formula
C23H17F7O
SMILES
CCCCC1=CC=C(C=C1)C2=CC(=C(C(=C2)F)C(OC3=CC(=C(C(=C3)F)F)F)(F)F)F
InChI
InChI=1S/C23H17F7O/c1-2-3-4-13-5-7-14(8-6-13)15-9-17(24)21(18(25)10-15)23(29,30)31-16-11-19(26)22(28)20(27)12-16/h5-12H,2-4H2,1H3
InChIKey
DMTIYKYWKMQQNL-UHFFFAOYSA-N
Compound name
5-(4-butylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

442.11676 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.12404 203.1
[M+Na]+ 465.10598 214.2
[M-H]- 441.10948 204.4
[M+NH4]+ 460.15058 212.7
[M+K]+ 481.07992 205.6
[M+H-H2O]+ 425.11402 187.4
[M+HCOO]- 487.11496 216.1
[M+CH3COO]- 501.13061 234.1
[M+Na-2H]- 463.09143 199.4
[M]+ 442.11621 198.0
[M]- 442.11731 198.0
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