CID 59129936

137529-42-1

Structural Information

Molecular Formula
C28H35F3
SMILES
CCCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)F)F
InChI
InChI=1S/C28H35F3/c1-2-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)23-13-15-24(16-14-23)25-17-26(29)28(31)27(30)18-25/h13-22H,2-12H2,1H3
InChIKey
ZMGKFOSWUXGRRB-UHFFFAOYSA-N
Compound name
5-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

428.26907 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.27635 210.5
[M+Na]+ 451.25829 213.1
[M-H]- 427.26179 216.7
[M+NH4]+ 446.30289 219.6
[M+K]+ 467.23223 204.5
[M+H-H2O]+ 411.26633 196.4
[M+HCOO]- 473.26727 220.4
[M+CH3COO]- 487.28292 216.0
[M+Na-2H]- 449.24374 202.8
[M]+ 428.26852 199.2
[M]- 428.26962 199.2
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