CID 118390658

Tfpo-cf2-bf3t

Structural Information

Molecular Formula
C28H19F7O
SMILES
CCCC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC(=C(C(=C4)F)F)F)(F)F)F
InChI
InChI=1S/C28H19F7O/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(29)26(23(30)13-20)28(34,35)36-21-14-24(31)27(33)25(32)15-21/h4-15H,2-3H2,1H3
InChIKey
CAQIJUDCWJETIZ-UHFFFAOYSA-N
Compound name
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylphenyl)phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

504.13242 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.13970 223.4
[M+Na]+ 527.12164 234.3
[M-H]- 503.12514 227.5
[M+NH4]+ 522.16624 229.9
[M+K]+ 543.09558 224.3
[M+H-H2O]+ 487.12968 205.7
[M+HCOO]- 549.13062 235.6
[M+CH3COO]- 563.14627 245.4
[M+Na-2H]- 525.10709 218.3
[M]+ 504.13187 217.9
[M]- 504.13297 217.9
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