CID 118446285

5bchtfmeotfb

Structural Information

Molecular Formula
C30H36F6O
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C=C3)C4=CC(=C(C(=C4)F)OC(F)(F)F)F)F
InChI
InChI=1S/C30H36F6O/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-12-22(13-11-21)23-14-15-25(26(31)16-23)24-17-27(32)29(28(33)18-24)37-30(34,35)36/h14-22H,2-13H2,1H3
InChIKey
ARANMQMHBQEBSN-UHFFFAOYSA-N
Compound name
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

526.267 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.27428 234.4
[M+Na]+ 549.25622 237.7
[M-H]- 525.25972 236.7
[M+NH4]+ 544.30082 239.6
[M+K]+ 565.23016 228.6
[M+H-H2O]+ 509.26426 217.5
[M+HCOO]- 571.26520 238.8
[M+CH3COO]- 585.28085 249.0
[M+Na-2H]- 547.24167 224.0
[M]+ 526.26645 221.7
[M]- 526.26755 221.7
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