CID 58402371

4-(difluoro(3,4,5-trifluorophenoxy)methyl)-4'-ethyl-3,5-difluoro-1,1'-biphenyl

Structural Information

Molecular Formula
C21H13F7O
SMILES
CCC1=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/C21H13F7O/c1-2-11-3-5-12(6-4-11)13-7-15(22)19(16(23)8-13)21(27,28)29-14-9-17(24)20(26)18(25)10-14/h3-10H,2H2,1H3
InChIKey
ZTUBOAYBUBUTPH-UHFFFAOYSA-N
Compound name
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

414.08545 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09273 193.6
[M+Na]+ 437.07467 205.7
[M-H]- 413.07817 195.4
[M+NH4]+ 432.11927 204.4
[M+K]+ 453.04861 197.5
[M+H-H2O]+ 397.08271 178.5
[M+HCOO]- 459.08365 207.4
[M+CH3COO]- 473.09930 228.4
[M+Na-2H]- 435.06012 191.1
[M]+ 414.08490 188.0
[M]- 414.08600 188.0
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