CID 23391141

1-butoxy-4-[2-(4-fluorophenyl)ethynyl]benzene

Structural Information

Molecular Formula
C18H17FO
SMILES
CCCCOC1=CC=C(C=C1)C#CC2=CC=C(C=C2)F
InChI
InChI=1S/C18H17FO/c1-2-3-14-20-18-12-8-16(9-13-18)5-4-15-6-10-17(19)11-7-15/h6-13H,2-3,14H2,1H3
InChIKey
WQEOBOLNUAJZQI-UHFFFAOYSA-N
Compound name
1-butoxy-4-[2-(4-fluorophenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

268.12634 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13362 162.7
[M+Na]+ 291.11556 172.8
[M-H]- 267.11906 165.5
[M+NH4]+ 286.16016 177.3
[M+K]+ 307.08950 165.2
[M+H-H2O]+ 251.12360 148.4
[M+HCOO]- 313.12454 179.3
[M+CH3COO]- 327.14019 204.4
[M+Na-2H]- 289.10101 165.4
[M]+ 268.12579 157.8
[M]- 268.12689 157.8
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