CID 85829386

5chteft

Structural Information

Molecular Formula
C29H30F4
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C3=CC(=C(C=C3)C4=CC(=C(C(=C4)F)F)F)F
InChI
InChI=1S/C29H30F4/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-25(26(30)16-23)24-17-27(31)29(33)28(32)18-24/h10-20H,2-9H2,1H3
InChIKey
OEDXRCRNIODWBQ-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

454.22836 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.23564 215.6
[M+Na]+ 477.21758 221.8
[M-H]- 453.22108 221.8
[M+NH4]+ 472.26218 224.0
[M+K]+ 493.19152 212.0
[M+H-H2O]+ 437.22562 200.3
[M+HCOO]- 499.22656 228.3
[M+CH3COO]- 513.24221 222.0
[M+Na-2H]- 475.20303 209.0
[M]+ 454.22781 208.3
[M]- 454.22891 208.3
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