CID 58933299

4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-4'-propyl-1,1'-biphenyl

Structural Information

Molecular Formula
C27H26F2
SMILES
CCCCC1=CC(=C(C(=C1)F)C#CC2=CC=C(C=C2)C3=CC=C(C=C3)CCC)F
InChI
InChI=1S/C27H26F2/c1-3-5-7-22-18-26(28)25(27(29)19-22)17-12-21-10-15-24(16-11-21)23-13-8-20(6-4-2)9-14-23/h8-11,13-16,18-19H,3-7H2,1-2H3
InChIKey
WWQPDLZPZRAPNE-UHFFFAOYSA-N
Compound name
5-butyl-1,3-difluoro-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

388.20026 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.20754 196.8
[M+Na]+ 411.18948 207.2
[M-H]- 387.19298 200.4
[M+NH4]+ 406.23408 207.0
[M+K]+ 427.16342 195.5
[M+H-H2O]+ 371.19752 179.8
[M+HCOO]- 433.19846 210.3
[M+CH3COO]- 447.21411 228.2
[M+Na-2H]- 409.17493 194.2
[M]+ 388.19971 190.7
[M]- 388.20081 190.7
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