CID 12065315

546109-45-9

Structural Information

Molecular Formula
C16H17F
SMILES
CCCCC1=CC=C(C=C1)C2=CC(=CC=C2)F
InChI
InChI=1S/C16H17F/c1-2-3-5-13-8-10-14(11-9-13)15-6-4-7-16(17)12-15/h4,6-12H,2-3,5H2,1H3
InChIKey
KBDLWLCFJHKKGW-UHFFFAOYSA-N
Compound name
1-butyl-4-(3-fluorophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

228.13142 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.13870 151.1
[M+Na]+ 251.12064 158.9
[M-H]- 227.12414 156.4
[M+NH4]+ 246.16524 169.3
[M+K]+ 267.09458 154.0
[M+H-H2O]+ 211.12868 142.9
[M+HCOO]- 273.12962 173.8
[M+CH3COO]- 287.14527 193.1
[M+Na-2H]- 249.10609 156.1
[M]+ 228.13087 150.5
[M]- 228.13197 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe