CID 118446283

3bchtfmeotfb

Structural Information

Molecular Formula
C28H32F6O
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C=C3)C4=CC(=C(C(=C4)F)OC(F)(F)F)F)F
InChI
InChI=1S/C28H32F6O/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(29)14-21)22-15-25(30)27(26(31)16-22)35-28(32,33)34/h12-20H,2-11H2,1H3
InChIKey
IZDFMBUSHAOFAO-UHFFFAOYSA-N
Compound name
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

498.23575 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.24303 225.6
[M+Na]+ 521.22497 229.8
[M-H]- 497.22847 228.4
[M+NH4]+ 516.26957 231.9
[M+K]+ 537.19891 221.1
[M+H-H2O]+ 481.23301 209.1
[M+HCOO]- 543.23395 230.7
[M+CH3COO]- 557.24960 243.4
[M+Na-2H]- 519.21042 216.3
[M]+ 498.23520 212.3
[M]- 498.23630 212.3
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