CID 22184033

1-ethoxy-2,3-difluoro-4-[(trans,trans)-4'-pentyl[1,1'-bicyclohexyl]-4-yl]benzene

Structural Information

Molecular Formula
C25H38F2O
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)C3=C(C(=C(C=C3)OCC)F)F
InChI
InChI=1S/C25H38F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h16-21H,3-15H2,1-2H3
InChIKey
GLZNOTOAQDMKMM-UHFFFAOYSA-N
Compound name
1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

248
Patents

392.28906 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.29634 201.9
[M+Na]+ 415.27828 203.5
[M-H]- 391.28178 206.3
[M+NH4]+ 410.32288 212.9
[M+K]+ 431.25222 197.2
[M+H-H2O]+ 375.28632 190.2
[M+HCOO]- 437.28726 213.0
[M+CH3COO]- 451.30291 225.9
[M+Na-2H]- 413.26373 195.2
[M]+ 392.28851 194.5
[M]- 392.28961 194.5
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