CID 20736014

Cpgu 3ot

Structural Information

Molecular Formula
C28H26F6O
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)C3=CC(=C(C=C3)C4=CC(=C(C(=C4)F)OC(F)(F)F)F)F
InChI
InChI=1S/C28H26F6O/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/h8-18H,2-7H2,1H3
InChIKey
XHXFGIMHPWXQJT-UHFFFAOYSA-N
Compound name
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

93
Patents

492.18878 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.19606 222.4
[M+Na]+ 515.17800 229.5
[M-H]- 491.18150 226.3
[M+NH4]+ 510.22260 229.1
[M+K]+ 531.15194 220.3
[M+H-H2O]+ 475.18604 205.7
[M+HCOO]- 537.18698 231.7
[M+CH3COO]- 551.20263 242.2
[M+Na-2H]- 513.16345 215.9
[M]+ 492.18823 213.3
[M]- 492.18933 213.3
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