CID 15176849

Tfbet3bch

Structural Information

Molecular Formula
C29H37F3
SMILES
CCCC1CCC(CC1)C2CCC(CC2)CCC3=CC=C(C=C3)C4=CC(=C(C(=C4)F)F)F
InChI
InChI=1S/C29H37F3/c1-2-3-20-6-12-23(13-7-20)24-14-8-21(9-15-24)4-5-22-10-16-25(17-11-22)26-18-27(30)29(32)28(31)19-26/h10-11,16-21,23-24H,2-9,12-15H2,1H3
InChIKey
ZIQGRBNBUPSHQH-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-5-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

442.28473 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.29201 214.9
[M+Na]+ 465.27395 217.1
[M-H]- 441.27745 220.9
[M+NH4]+ 460.31855 223.4
[M+K]+ 481.24789 208.2
[M+H-H2O]+ 425.28199 200.6
[M+HCOO]- 487.28293 224.5
[M+CH3COO]- 501.29858 235.2
[M+Na-2H]- 463.25940 206.7
[M]+ 442.28418 203.9
[M]- 442.28528 203.9
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