CID 19818183

4chtfb

Structural Information

Molecular Formula
C22H25F3
SMILES
CCCCC1CCC(CC1)C2=CC=C(C=C2)C3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C22H25F3/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-20(23)22(25)21(24)14-19/h9-16H,2-8H2,1H3
InChIKey
PXBBXOBAFMESGX-UHFFFAOYSA-N
Compound name
5-[4-(4-butylcyclohexyl)phenyl]-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

346.19083 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.19811 184.1
[M+Na]+ 369.18005 190.3
[M-H]- 345.18355 188.9
[M+NH4]+ 364.22465 197.3
[M+K]+ 385.15399 183.0
[M+H-H2O]+ 329.18809 172.1
[M+HCOO]- 391.18903 199.3
[M+CH3COO]- 405.20468 216.6
[M+Na-2H]- 367.16550 181.4
[M]+ 346.19028 177.5
[M]- 346.19138 177.5
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