CID 3877059

Benzene, 1-butyl-4-[(4-fluorophenyl)ethynyl]-

Structural Information

Molecular Formula
C18H17F
SMILES
CCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)F
InChI
InChI=1S/C18H17F/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19)14-12-17/h5-8,11-14H,2-4H2,1H3
InChIKey
FKEAQCNTPIQHMW-UHFFFAOYSA-N
Compound name
1-butyl-4-[2-(4-fluorophenyl)ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

252.13142 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.13870 159.7
[M+Na]+ 275.12064 170.0
[M-H]- 251.12414 162.6
[M+NH4]+ 270.16524 175.0
[M+K]+ 291.09458 161.8
[M+H-H2O]+ 235.12868 145.8
[M+HCOO]- 297.12962 176.1
[M+CH3COO]- 311.14527 202.7
[M+Na-2H]- 273.10609 162.5
[M]+ 252.13087 153.6
[M]- 252.13197 153.6
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