CID 117713181

Tfpo-cf2-4chdfb

Structural Information

Molecular Formula
C29H27F7O
SMILES
CCCCC1CCC(CC1)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/C29H27F7O/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-23(30)27(24(31)14-21)29(35,36)37-22-15-25(32)28(34)26(33)16-22/h9-18H,2-8H2,1H3
InChIKey
MGDSAEPWYUVIBR-UHFFFAOYSA-N
Compound name
5-[4-(4-butylcyclohexyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

524.195 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.20228 230.7
[M+Na]+ 547.18422 238.2
[M-H]- 523.18772 233.4
[M+NH4]+ 542.22882 236.2
[M+K]+ 563.15816 228.4
[M+H-H2O]+ 507.19226 212.9
[M+HCOO]- 569.19320 238.4
[M+CH3COO]- 583.20885 249.4
[M+Na-2H]- 545.16967 222.2
[M]+ 524.19445 221.3
[M]- 524.19555 221.3
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