CID 20654144

Tfpo-cf2-3chdfb

Structural Information

Molecular Formula
C28H25F7O
SMILES
CCCC1CCC(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/C28H25F7O/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/h8-17H,2-7H2,1H3
InChIKey
OHJMPNHUCWDQKQ-UHFFFAOYSA-N
Compound name
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

510.17935 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.18663 226.2
[M+Na]+ 533.16857 234.2
[M-H]- 509.17207 229.1
[M+NH4]+ 528.21317 232.3
[M+K]+ 549.14251 224.6
[M+H-H2O]+ 493.17661 208.6
[M+HCOO]- 555.17755 234.3
[M+CH3COO]- 569.19320 246.6
[M+Na-2H]- 531.15402 218.3
[M]+ 510.17880 216.5
[M]- 510.17990 216.5
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