CID 59955015

5-[[2,6-difluoro-4-(trans-4-propylcyclohexyl)phenyl]difluoromethoxy]-1,2,3-trifluorobenzene

Structural Information

Molecular Formula
C22H21F7O
SMILES
CCCC1CCC(CC1)C2=CC(=C(C(=C2)F)C(OC3=CC(=C(C(=C3)F)F)F)(F)F)F
InChI
InChI=1S/C22H21F7O/c1-2-3-12-4-6-13(7-5-12)14-8-16(23)20(17(24)9-14)22(28,29)30-15-10-18(25)21(27)19(26)11-15/h8-13H,2-7H2,1H3
InChIKey
AZSTZWATCSHUNJ-UHFFFAOYSA-N
Compound name
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

434.14807 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.15535 202.1
[M+Na]+ 457.13729 210.8
[M-H]- 433.14079 202.5
[M+NH4]+ 452.18189 211.9
[M+K]+ 473.11123 202.9
[M+H-H2O]+ 417.14533 187.0
[M+HCOO]- 479.14627 211.4
[M+CH3COO]- 493.16192 232.4
[M+Na-2H]- 455.12274 196.2
[M]+ 434.14752 192.5
[M]- 434.14862 192.5
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