CID 163207481

3bchtfetodfp

Structural Information

Molecular Formula
C23H31F5O
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C3=C(C(=C(C=C3)OCC(F)(F)F)F)F
InChI
InChI=1S/C23H31F5O/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-20(22(25)21(19)24)29-14-23(26,27)28/h12-13,15-18H,2-11,14H2,1H3
InChIKey
YIRKZBBXBSVULG-UHFFFAOYSA-N
Compound name
2,3-difluoro-1-[4-(4-propylcyclohexyl)cyclohexyl]-4-(2,2,2-trifluoroethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

418.2295 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.23678 203.8
[M+Na]+ 441.21872 207.1
[M-H]- 417.22222 204.8
[M+NH4]+ 436.26332 213.7
[M+K]+ 457.19266 200.4
[M+H-H2O]+ 401.22676 190.2
[M+HCOO]- 463.22770 210.8
[M+CH3COO]- 477.24335 228.0
[M+Na-2H]- 439.20417 197.2
[M]+ 418.22895 191.7
[M]- 418.23005 191.7
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