CID 117713266

Tfpo-cf2-2chdfb

Structural Information

Molecular Formula
C27H23F7O
SMILES
CCC1CCC(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/C27H23F7O/c1-2-15-3-5-16(6-4-15)17-7-9-18(10-8-17)19-11-21(28)25(22(29)12-19)27(33,34)35-20-13-23(30)26(32)24(31)14-20/h7-16H,2-6H2,1H3
InChIKey
SBHMLFONRALHIG-UHFFFAOYSA-N
Compound name
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-(4-ethylcyclohexyl)phenyl]-1,3-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

496.16373 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.17101 221.6
[M+Na]+ 519.15295 230.2
[M-H]- 495.15645 224.8
[M+NH4]+ 514.19755 228.4
[M+K]+ 535.12689 220.8
[M+H-H2O]+ 479.16099 204.4
[M+HCOO]- 541.16193 230.1
[M+CH3COO]- 555.17758 243.8
[M+Na-2H]- 517.13840 214.3
[M]+ 496.16318 211.6
[M]- 496.16428 211.6
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