CID 22369747

Tfbet4bch

Structural Information

Molecular Formula
C30H39F3
SMILES
CCCCC1CCC(CC1)C2CCC(CC2)CCC3=CC=C(C=C3)C4=CC(=C(C(=C4)F)F)F
InChI
InChI=1S/C30H39F3/c1-2-3-4-21-7-13-24(14-8-21)25-15-9-22(10-16-25)5-6-23-11-17-26(18-12-23)27-19-28(31)30(33)29(32)20-27/h11-12,17-22,24-25H,2-10,13-16H2,1H3
InChIKey
IWLRLDBUVXBCCH-UHFFFAOYSA-N
Compound name
5-[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]phenyl]-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

456.30038 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.30766 219.3
[M+Na]+ 479.28960 221.0
[M-H]- 455.29310 225.0
[M+NH4]+ 474.33420 227.2
[M+K]+ 495.26354 211.9
[M+H-H2O]+ 439.29764 204.7
[M+HCOO]- 501.29858 228.5
[M+CH3COO]- 515.31423 238.1
[M+Na-2H]- 477.27505 210.5
[M]+ 456.29983 208.6
[M]- 456.30093 208.6
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