CID 117713180

4bchtefb

Structural Information

Molecular Formula
C28H34F4
SMILES
CCCCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C=C3)C4=CC(=C(C(=C4)F)F)F)F
InChI
InChI=1S/C28H34F4/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22-13-14-24(25(29)15-22)23-16-26(30)28(32)27(31)17-23/h13-21H,2-12H2,1H3
InChIKey
BDJAOXNLAVHOFS-UHFFFAOYSA-N
Compound name
5-[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

446.25967 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.26695 214.7
[M+Na]+ 469.24889 218.3
[M-H]- 445.25239 219.9
[M+NH4]+ 464.29349 223.2
[M+K]+ 485.22283 209.2
[M+H-H2O]+ 429.25693 199.7
[M+HCOO]- 491.25787 223.4
[M+CH3COO]- 505.27352 236.2
[M+Na-2H]- 467.23434 205.6
[M]+ 446.25912 202.7
[M]- 446.26022 202.7
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