CID 23391110

Benzene, 1-fluoro-4-[[4-(hexyloxy)phenyl]ethynyl]-

Structural Information

Molecular Formula
C20H21FO
SMILES
CCCCCCOC1=CC=C(C=C1)C#CC2=CC=C(C=C2)F
InChI
InChI=1S/C20H21FO/c1-2-3-4-5-16-22-20-14-10-18(11-15-20)7-6-17-8-12-19(21)13-9-17/h8-15H,2-5,16H2,1H3
InChIKey
KESSCNZPGILXLG-UHFFFAOYSA-N
Compound name
1-fluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

296.15765 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.16493 170.7
[M+Na]+ 319.14687 180.0
[M-H]- 295.15037 173.1
[M+NH4]+ 314.19147 184.3
[M+K]+ 335.12081 171.9
[M+H-H2O]+ 279.15491 156.0
[M+HCOO]- 341.15585 186.6
[M+CH3COO]- 355.17150 209.7
[M+Na-2H]- 317.13232 172.4
[M]+ 296.15710 166.4
[M]- 296.15820 166.4
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