CID 15176842

Tfpet4ch

Structural Information

Molecular Formula
C18H25F3
SMILES
CCCCC1CCC(CC1)CCC2=CC(=C(C(=C2)F)F)F
InChI
InChI=1S/C18H25F3/c1-2-3-4-13-5-7-14(8-6-13)9-10-15-11-16(19)18(21)17(20)12-15/h11-14H,2-10H2,1H3
InChIKey
SHFRTPZUXWWTKA-UHFFFAOYSA-N
Compound name
5-[2-(4-butylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

298.19083 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.19811 171.3
[M+Na]+ 321.18005 177.0
[M-H]- 297.18355 172.9
[M+NH4]+ 316.22465 186.8
[M+K]+ 337.15399 171.4
[M+H-H2O]+ 281.18809 161.0
[M+HCOO]- 343.18903 186.6
[M+CH3COO]- 357.20468 207.8
[M+Na-2H]- 319.16550 169.3
[M]+ 298.19028 165.5
[M]- 298.19138 165.5
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